(4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide

C94H106N14O21S3 — CID 172971040

About (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide

(4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide (PubChem CID 172971040) has the molecular formula C94H106N14O21S3 and a molecular weight of 1864.16 g/mol. Its IUPAC name is (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide
• PubChem CID: 172971040
• Molecular Formula: C94H106N14O21S3
• Molecular Weight: 1864.16 g/mol
• Exact Mass: 1862.68
• IUPAC Name: (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide
• SMILES: N#Cc1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.N#Cc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CS(=O)(=O)Cc2ccccc2)cc1.N/C(=N\O)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
• InChI: InChI=1S/C34H40N6O7S.C34H37N5O6S.C26H29N3O8S/c35-32(40-45)27-11-9-23(10-12-27)18-38-34(44)29-14-16-31(42)37-20-26-8-4-7-25(17-26)19-36-30(41)15-13-28(33(43)39-29)22-48(46,47)21-24-5-2-1-3-6-24;35-18-24-9-11-25(12-10-24)19-38-34(43)30-14-16-32(41)37-21-28-8-4-7-27(17-28)20-36-31(40)15-13-29(33(42)39-30)23-46(44,45)22-26-5-2-1-3-6-26;27-14-18-6-8-19(9-7-18)15-28-26(35)22(11-13-24(32)33)29-25(34)21(10-12-23(30)31)17-38(36,37)16-20-4-2-1-3-5-20/h1-12,17,28-29,45H,13-16,18-22H2,(H2,35,40)(H,36,41)(H,37,42)(H,38,44)(H,39,43);1-12,17,29-30H,13-16,19-23H2,(H,36,40)(H,37,41)(H,38,43)(H,39,42);1-9,21-22H,10-13,15-17H2,(H,28,35)(H,29,34)(H,30,31)(H,32,33)/t28-,29-;29-,30-;21-,22-/m000/s1
• InChIKey: YDEYCULODIRHKQ-DQVIUCEMSA-N
• XLogP: 5.64
• TPSA: 574.21 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1864.16
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide?

The IUPAC name of (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide (CID 172971040) is (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide.

What is the SMILES notation for (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide?

The canonical SMILES for (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide is N#Cc1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.N#Cc1ccc(CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](CCC(=O)O)CS(=O)(=O)Cc2ccccc2)cc1.N/C(=N\O)c1ccc(CNC(=O)[C@@H]2CCC(=O)NCc3cccc(c3)CNC(=O)CC[C@@H](CS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.

What is the InChIKey of (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide?

The InChIKey is YDEYCULODIRHKQ-DQVIUCEMSA-N. The full InChI is InChI=1S/C34H40N6O7S.C34H37N5O6S.C26H29N3O8S/c35-32(40-45)27-11-9-23(10-12-27)18-38-34(44)29-14-16-31(42)37-20-26-8-4-7-25(17-26)19-36-30(41)15-13-28(33(43)39-29)22-48(46,47)21-24-5-2-1-3-6-24;35-18-24-9-11-25(12-10-24)19-38-34(43)30-14-16-32(41)37-21-28-8-4-7-27(17-28)20-36-31(40)15-13-29(33(42)39-30)23-46(44,45)22-26-5-2-1-3-6-26;27-14-18-6-8-19(9-7-18)15-28-26(35)22(11-13-24(32)33)29-25(34)21(10-12-23(30)31)17-38(36,37)16-20-4-2-1-3-5-20/h1-12,17,28-29,45H,13-16,18-22H2,(H2,35,40)(H,36,41)(H,37,42)(H,38,44)(H,39,43);1-12,17,29-30H,13-16,19-23H2,(H,36,40)(H,37,41)(H,38,43)(H,39,42);1-9,21-22H,10-13,15-17H2,(H,28,35)(H,29,34)(H,30,31)(H,32,33)/t28-,29-;29-,30-;21-,22-/m000/s1.

What are the key properties of (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide?

(4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide has a molecular weight of 1864.16 g/mol, XLogP of 5.64, 30 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(benzylsulfonylmethyl)-5-[[(2S)-4-carboxy-1-[(4-cyanophenyl)methylamino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;(7S,10R)-10-(benzylsulfonylmethyl)-N-[(4-cyanophenyl)methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide;(7S,10R)-10-(benzylsulfonylmethyl)-N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-4,9,13-trioxo-3,8,14-triazabicyclo[14.3.1]icosa-1(19),16(20),17-triene-7-carboxamide is sourced from PubChem (CID 172971040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).