2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi
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![2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/411ba60e690e4112832d944da315e9cf.png "2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi")
2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi
structure -
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CAS No:
97145-43-2
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Formula:
C35H55N11O9
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Chemical Name:
2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi
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Synonyms:
Ac-Pro-Phe-Arg-Ser-Val-Gln-NH2;KKI 5;KKI-5;Kallikrein Inhibitor;KKI 5;97145-43-2;KKI-5;CHEMBL104915;(S)-2-((3S,6S,9S,12S)-1-((S)-1-acetylpyrrolidin-2-yl)-3-benzyl-6-(3-guanidinopropyl)-9-(hydroxymethyl)-12-isopropyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecan-13-amido)pentanediamide;Ac-Pro-phe-arg-ser-val-gln-NH2;DTXSID90914102;HY-P0237;BDBM50004609;MFCD00270690;ZINC95546161;1-ACETYL-L-PROLYL-L-PHENYLALANYL-L-ARGINYL-L-SERYL-L-VALYL-L-GLUTAMAMIDE;(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]pentanediamide;L-Glutamamide, 1-acetyl-L-prolyl-L-phenylalanyl-L-arginyl-L-seryl-L-valyl-;(S)-2-((3S,6S,9S,12S)-1-((S)-1-acetylpyrrolidin-2-yl)-3-benzyl-6-(3-guanidinopropyl)-9-(hydroxymethyl)-12-isopropyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)pentanediamide;2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi;2-{2-[2-(2-{2-[(1-Acetyl-pyrrolidine-2-carbonyl)-amino]-3-phenyl-propionylamino}-5-guanidino-pentanoylamino)-3-hydroxy-propionylamino]-3-methyl-butyrylamino}-pentanedioic acid diamide
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CAS No:
2-{[13-(1-Acetylpyrrolidin-2-yl)-11-benzyl-8-(3-carbamimidamidopropyl)-1,4,7,10,13-pentahydroxy-5-(hydroxymethyl)-2-(propan-2-yl)-3,6,9,12-tetraazatrideca-3,6,9,12-tetraen-1-ylidene]amino}pentanediimi Basic Attributes
773.9 g/mol
773.41842237 g/mol
Computed Properties
Molecular Weight:773.9
XLogP3:-2.9
Hydrogen Bond Donor Count:10
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:22
Exact Mass:773.41842237
Monoisotopic Mass:773.41842237
Topological Polar Surface Area:337
Heavy Atom Count:55
Complexity:1400
Defined Atom Stereocenter Count:6
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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