(2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide

C47H58N10O7 — CID 24866696

About (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide

(2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide (PubChem CID 24866696) has the molecular formula C47H58N10O7 and a molecular weight of 875.04 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide.

Molecular Properties

• Compound Name: (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide
• PubChem CID: 24866696
• Molecular Formula: C47H58N10O7
• Molecular Weight: 875.04 g/mol
• Exact Mass: 874.45
• IUPAC Name: (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide
• SMILES: CC(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C47H58N10O7/c1-29(58)34(25-30-13-4-2-5-14-30)41(59)54-37-20-11-22-50-42(60)36(19-10-23-51-47(48)49)53-44(62)39(27-32-28-52-35-18-9-8-17-33(32)35)55-43(61)38(26-31-15-6-3-7-16-31)56-45(63)40-21-12-24-57(40)46(37)64/h2-9,13-18,28,34,36-40,52H,10-12,19-27H2,1H3,(H,50,60)(H,53,62)(H,54,59)(H,55,61)(H,56,63)(H4,48,49,51)/t34-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: RJPZUYSHHKSZGM-WUUXXMBLSA-N
• XLogP: 1.29
• TPSA: 263.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.04
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide?

The IUPAC name of (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide (CID 24866696) is (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide.

What is the SMILES notation for (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide?

The canonical SMILES for (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide is CC(=O)[C@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide?

The InChIKey is RJPZUYSHHKSZGM-WUUXXMBLSA-N. The full InChI is InChI=1S/C47H58N10O7/c1-29(58)34(25-30-13-4-2-5-14-30)41(59)54-37-20-11-22-50-42(60)36(19-10-23-51-47(48)49)53-44(62)39(27-32-28-52-35-18-9-8-17-33(32)35)55-43(61)38(26-31-15-6-3-7-16-31)56-45(63)40-21-12-24-57(40)46(37)64/h2-9,13-18,28,34,36-40,52H,10-12,19-27H2,1H3,(H,50,60)(H,53,62)(H,54,59)(H,55,61)(H,56,63)(H4,48,49,51)/t34-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide?

(2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide has a molecular weight of 875.04 g/mol, XLogP of 1.29, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-benzyl-N-[(3S,9S,12S,15S,18S)-15-benzyl-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-oxobutanamide is sourced from PubChem (CID 24866696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).