(2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide

C45H55N11O7 — CID 11411883

About (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide

(2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide (PubChem CID 11411883) has the molecular formula C45H55N11O7 and a molecular weight of 862.01 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
• PubChem CID: 11411883
• Molecular Formula: C45H55N11O7
• Molecular Weight: 862.01 g/mol
• Exact Mass: 861.43
• IUPAC Name: (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C45H55N11O7/c1-27(57)51-34(22-28-12-4-2-5-13-28)40(59)55-37-26-50-39(58)33(18-10-20-48-45(46)47)52-42(61)36(24-30-25-49-32-17-9-8-16-31(30)32)53-41(60)35(23-29-14-6-3-7-15-29)54-43(62)38-19-11-21-56(38)44(37)63/h2-9,12-17,25,33-38,49H,10-11,18-24,26H2,1H3,(H,50,58)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,46,47,48)/t33-,34-,35+,36-,37?,38?/m0/s1
• InChIKey: VIDGSZAYOXHZBW-JDWWPGLFSA-N
• XLogP: -0.19
• TPSA: 275.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.01
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide (CID 11411883) is (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide is CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

The InChIKey is VIDGSZAYOXHZBW-JDWWPGLFSA-N. The full InChI is InChI=1S/C45H55N11O7/c1-27(57)51-34(22-28-12-4-2-5-13-28)40(59)55-37-26-50-39(58)33(18-10-20-48-45(46)47)52-42(61)36(24-30-25-49-32-17-9-8-16-31(30)32)53-41(60)35(23-29-14-6-3-7-15-29)54-43(62)38-19-11-21-56(38)44(37)63/h2-9,12-17,25,33-38,49H,10-11,18-24,26H2,1H3,(H,50,58)(H,51,57)(H,52,61)(H,53,60)(H,54,62)(H,55,59)(H4,46,47,48)/t33-,34-,35+,36-,37?,38?/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide?

(2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide has a molecular weight of 862.01 g/mol, XLogP of -0.19, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(7S,10S,13R)-13-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,6,9,12,15-pentaoxo-1,5,8,11,14-pentazabicyclo[14.3.0]nonadecan-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 11411883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).