6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide

C52H76N12O7 — CID 89098583

About 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide

6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide (PubChem CID 89098583) has the molecular formula C52H76N12O7 and a molecular weight of 981.26 g/mol. Its IUPAC name is 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide.

Molecular Properties

• Compound Name: 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide
• PubChem CID: 89098583
• Molecular Formula: C52H76N12O7
• Molecular Weight: 981.26 g/mol
• Exact Mass: 980.60
• IUPAC Name: 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide
• SMILES: C[C@H]1CCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)C2CCCN2C(=O)C1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN
• InChI: InChI=1S/C52H76N12O7/c1-33-24-27-56-46(66)39(21-13-26-57-52(54)55)60-48(68)42(31-36-32-58-38-20-11-10-19-37(36)38)61-47(67)41(30-35-17-7-3-8-18-35)62-50(70)43-22-14-28-64(43)51(71)45(33)63-49(69)40(29-34-15-5-2-6-16-34)59-44(65)23-9-4-12-25-53/h2,5-6,10-11,15-16,19-20,32-33,35,39-43,45,58H,3-4,7-9,12-14,17-18,21-31,53H2,1H3,(H,56,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)(H4,54,55,57)/t33-,39?,40-,41+,42?,43?,45?/m0/s1
• InChIKey: RWEVLCMBHJRXTR-BSTIFGHJSA-N
• XLogP: 2.07
• TPSA: 301.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.26
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide?

The IUPAC name of 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide (CID 89098583) is 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide.

What is the SMILES notation for 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide?

The canonical SMILES for 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide is C[C@H]1CCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)C2CCCN2C(=O)C1NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCN.

What is the InChIKey of 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide?

The InChIKey is RWEVLCMBHJRXTR-BSTIFGHJSA-N. The full InChI is InChI=1S/C52H76N12O7/c1-33-24-27-56-46(66)39(21-13-26-57-52(54)55)60-48(68)42(31-36-32-58-38-20-11-10-19-37(36)38)61-47(67)41(30-35-17-7-3-8-18-35)62-50(70)43-22-14-28-64(43)51(71)45(33)63-49(69)40(29-34-15-5-2-6-16-34)59-44(65)23-9-4-12-25-53/h2,5-6,10-11,15-16,19-20,32-33,35,39-43,45,58H,3-4,7-9,12-14,17-18,21-31,53H2,1H3,(H,56,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)(H4,54,55,57)/t33-,39?,40-,41+,42?,43?,45?/m0/s1.

What are the key properties of 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide?

6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide has a molecular weight of 981.26 g/mol, XLogP of 2.07, 18 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-N-[(2S)-1-[[(4S,15R)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-4-methyl-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]hexanamide is sourced from PubChem (CID 89098583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).