3-[[(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]amino]-3-oxopropanoic acid

C48H65N11O9 — CID 10350880

About 3-[[(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]amino]-3-oxopropanoic acid

3-[[(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]amino]-3-oxopropanoic acid (PubChem CID 10350880) has the molecular formula C48H65N11O9 and a molecular weight of 940.12 g/mol. Its IUPAC name is 3-[[(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]amino]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(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]amino]-3-oxopropanoic acid
• PubChem CID: 10350880
• Molecular Formula: C48H65N11O9
• Molecular Weight: 940.12 g/mol
• Exact Mass: 939.50
• IUPAC Name: 3-[[(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]amino]-3-oxopropanoic acid
• 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)CC(=O)O)CCCNC1=O
• InChI: InChI=1S/C48H65N11O9/c49-48(50)52-22-9-18-34-42(63)51-21-10-19-35(56-43(64)36(54-40(60)27-41(61)62)24-29-12-3-1-4-13-29)47(68)59-23-11-20-39(59)46(67)58-37(25-30-14-5-2-6-15-30)44(65)57-38(45(66)55-34)26-31-28-53-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-39,53H,2,5-6,9-11,14-15,18-27H2,(H,51,63)(H,54,60)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,61,62)(H4,49,50,52)/t34-,35-,36-,37+,38-,39-/m0/s1
• InChIKey: IVSRCJALVSBTGL-WYLITWLFSA-N
• XLogP: 0.78
• TPSA: 312.40 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.12
LogP ≤ 5	0.78
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': '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 3-[[(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]amino]-3-oxopropanoic acid?

The IUPAC name of 3-[[(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]amino]-3-oxopropanoic acid (CID 10350880) is 3-[[(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]amino]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(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]amino]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(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]amino]-3-oxopropanoic acid 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)CC(=O)O)CCCNC1=O.

What is the InChIKey of 3-[[(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]amino]-3-oxopropanoic acid?

The InChIKey is IVSRCJALVSBTGL-WYLITWLFSA-N. The full InChI is InChI=1S/C48H65N11O9/c49-48(50)52-22-9-18-34-42(63)51-21-10-19-35(56-43(64)36(54-40(60)27-41(61)62)24-29-12-3-1-4-13-29)47(68)59-23-11-20-39(59)46(67)58-37(25-30-14-5-2-6-15-30)44(65)57-38(45(66)55-34)26-31-28-53-33-17-8-7-16-32(31)33/h1,3-4,7-8,12-13,16-17,28,30,34-39,53H,2,5-6,9-11,14-15,18-27H2,(H,51,63)(H,54,60)(H,55,66)(H,56,64)(H,57,65)(H,58,67)(H,61,62)(H4,49,50,52)/t34-,35-,36-,37+,38-,39-/m0/s1.

What are the key properties of 3-[[(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]amino]-3-oxopropanoic acid?

3-[[(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]amino]-3-oxopropanoic acid has a molecular weight of 940.12 g/mol, XLogP of 0.78, 15 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(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]amino]-3-oxopropanoic acid is sourced from PubChem (CID 10350880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).