(2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

C47H65N11O7 — CID 124919027

About (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide

(2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 124919027) has the molecular formula C47H65N11O7 and a molecular weight of 896.11 g/mol. Its IUPAC name is (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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: (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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: 124919027
• Molecular Formula: C47H65N11O7
• Molecular Weight: 896.11 g/mol
• Exact Mass: 895.51
• IUPAC Name: (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide
• SMILES: CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,31,35-40H,3,6-7,10-12,15-16,19-28H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38+,39-,40-/m0/s1
• InChIKey: DZEPWYUJGBDITG-LATNRODASA-N
• XLogP: -0.53
• TPSA: 271.67 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.11
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	8
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 (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide (CID 124919027) is (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide is CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=c3ccccc3=NC2)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 DZEPWYUJGBDITG-LATNRODASA-N. The full InChI is InChI=1S/C47H65N11O7/c1-29(59)53-37(25-30-13-4-2-5-14-30)42(61)55-36-20-11-22-50-41(60)35(19-10-23-51-47(48)49)54-44(63)39(27-32-28-52-34-18-9-8-17-33(32)34)56-43(62)38(26-31-15-6-3-7-16-31)57-45(64)40-21-12-24-58(40)46(36)65/h2,4-5,8-9,13-14,17-18,31,35-40H,3,6-7,10-12,15-16,19-28H2,1H3,(H,50,60)(H,53,59)(H,54,63)(H,55,61)(H,56,62)(H,57,64)(H4,48,49,51)/t35-,36+,37+,38+,39-,40-/m0/s1.

What are the key properties of (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,10,13,16-pentazabicyclo[16.3.0]henicosan-3-yl]-3-phenylpropanamide?

(2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 896.11 g/mol, XLogP of -0.53, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-N-[(3R,9S,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(2H-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 124919027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).