(2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide

C46H65N11O6 — CID 10485801

About (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide

(2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide (PubChem CID 10485801) has the molecular formula C46H65N11O6 and a molecular weight of 868.10 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide
• PubChem CID: 10485801
• Molecular Formula: C46H65N11O6
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.51
• IUPAC Name: (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O
• InChI: InChI=1S/C46H65N11O6/c47-33(26-30-14-5-2-6-15-30)40(58)55-37-19-10-23-50-41(59)35(18-9-24-51-46(48)49)53-43(61)38(27-31-28-52-34-17-8-7-16-32(31)34)56-42(60)36(22-21-29-12-3-1-4-13-29)54-44(62)39-20-11-25-57(39)45(37)63/h2,5-8,14-17,28-29,33,35-39,52H,1,3-4,9-13,18-27,47H2,(H,50,59)(H,53,61)(H,54,62)(H,55,58)(H,56,60)(H4,48,49,51)/t33-,35-,36+,37-,38-,39-/m0/s1
• InChIKey: SYTPZAQSEGRNOS-JGUCPGKUSA-N
• XLogP: 1.53
• TPSA: 272.02 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	868.10
LogP ≤ 5	1.53
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-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide (CID 10485801) is (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide is NC(N)=NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCC2CCCCC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2)CCCNC1=O.

What is the InChIKey of (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide?

The InChIKey is SYTPZAQSEGRNOS-JGUCPGKUSA-N. The full InChI is InChI=1S/C46H65N11O6/c47-33(26-30-14-5-2-6-15-30)40(58)55-37-19-10-23-50-41(59)35(18-9-24-51-46(48)49)53-43(61)38(27-31-28-52-34-17-8-7-16-32(31)34)56-42(60)36(22-21-29-12-3-1-4-13-29)54-44(62)39-20-11-25-57(39)45(37)63/h2,5-8,14-17,28-29,33,35-39,52H,1,3-4,9-13,18-27,47H2,(H,50,59)(H,53,61)(H,54,62)(H,55,58)(H,56,60)(H4,48,49,51)/t33-,35-,36+,37-,38-,39-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide?

(2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide has a molecular weight of 868.10 g/mol, XLogP of 1.53, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(3S,9S,12S,15R,18S)-15-(2-cyclohexylethyl)-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-phenylpropanamide is sourced from PubChem (CID 10485801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).