N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C52H67N11O7 — CID 10463603

About N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 10463603) has the molecular formula C52H67N11O7 and a molecular weight of 958.18 g/mol. Its IUPAC name is N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 10463603
• Molecular Formula: C52H67N11O7
• Molecular Weight: 958.18 g/mol
• Exact Mass: 957.52
• IUPAC Name: N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCNC1=O
• InChI: InChI=1S/C52H67N11O7/c53-52(54)56-27-12-23-39-46(65)55-26-13-24-40(59-47(66)41(29-33-15-4-1-5-16-33)60-45(64)35-19-8-3-9-20-35)51(70)63-28-14-25-44(63)50(69)62-42(30-34-17-6-2-7-18-34)48(67)61-43(49(68)58-39)31-36-32-57-38-22-11-10-21-37(36)38/h1,3-5,8-11,15-16,19-22,32,34,39-44,57H,2,6-7,12-14,17-18,23-31H2,(H,55,65)(H,58,68)(H,59,66)(H,60,64)(H,61,67)(H,62,69)(H4,53,54,56)/t39-,40-,41-,42+,43-,44-/m0/s1
• InChIKey: QECNCAKHSADDHT-IVBFPXIYSA-N
• XLogP: 2.62
• TPSA: 275.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.18
LogP ≤ 5	2.62
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 N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 10463603) is N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CCCNC1=O.

What is the InChIKey of N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is QECNCAKHSADDHT-IVBFPXIYSA-N. The full InChI is InChI=1S/C52H67N11O7/c53-52(54)56-27-12-23-39-46(65)55-26-13-24-40(59-47(66)41(29-33-15-4-1-5-16-33)60-45(64)35-19-8-3-9-20-35)51(70)63-28-14-25-44(63)50(69)62-42(30-34-17-6-2-7-18-34)48(67)61-43(49(68)58-39)31-36-32-57-38-22-11-10-21-37(36)38/h1,3-5,8-11,15-16,19-22,32,34,39-44,57H,2,6-7,12-14,17-18,23-31H2,(H,55,65)(H,58,68)(H,59,66)(H,60,64)(H,61,67)(H,62,69)(H4,53,54,56)/t39-,40-,41-,42+,43-,44-/m0/s1.

What are the key properties of N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 958.18 g/mol, XLogP of 2.62, 14 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(3S,9S,12S,15R,18S)-15-(cyclohexylmethyl)-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]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 10463603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).