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

C48H65FN10O7 — CID 123331028

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

(2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide (PubChem CID 123331028) has the molecular formula C48H65FN10O7 and a molecular weight of 913.11 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide
• PubChem CID: 123331028
• Molecular Formula: C48H65FN10O7
• Molecular Weight: 913.11 g/mol
• Exact Mass: 912.50
• IUPAC Name: (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C48H65FN10O7/c1-29(60)55-40(25-31-14-5-7-17-35(31)49)45(64)56-37-19-10-21-52-43(62)32(15-9-22-53-48(50)51)27-42(61)38(26-33-28-54-36-18-8-6-16-34(33)36)57-44(63)39(24-30-12-3-2-4-13-30)58-46(65)41-20-11-23-59(41)47(37)66/h5-8,14,16-18,28,30,32,37-41,54H,2-4,9-13,15,19-27H2,1H3,(H,52,62)(H,55,60)(H,56,64)(H,57,63)(H,58,65)(H4,50,51,53)/t32-,37+,38+,39-,40+,41+/m1/s1
• InChIKey: BOLBRRKLAMJLBO-WQCJLWCJSA-N
• XLogP: 2.55
• TPSA: 263.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.11
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	8
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-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide (CID 123331028) is (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide is CC(=O)N[C@@H](Cc1ccccc1F)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide?

The InChIKey is BOLBRRKLAMJLBO-WQCJLWCJSA-N. The full InChI is InChI=1S/C48H65FN10O7/c1-29(60)55-40(25-31-14-5-7-17-35(31)49)45(64)56-37-19-10-21-52-43(62)32(15-9-22-53-48(50)51)27-42(61)38(26-33-28-54-36-18-8-6-16-34(33)36)57-44(63)39(24-30-12-3-2-4-13-30)58-46(65)41-20-11-23-59(41)47(37)66/h5-8,14,16-18,28,30,32,37-41,54H,2-4,9-13,15,19-27H2,1H3,(H,52,62)(H,55,60)(H,56,64)(H,57,63)(H,58,65)(H4,50,51,53)/t32-,37+,38+,39-,40+,41+/m1/s1.

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

(2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide has a molecular weight of 913.11 g/mol, XLogP of 2.55, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,9R,12S,15R,18S)-15-(cyclohexylmethyl)-9-[3-(diaminomethylideneamino)propyl]-12-(1H-indol-3-ylmethyl)-2,8,11,14,17-pentaoxo-1,7,13,16-tetrazabicyclo[16.3.0]henicosan-3-yl]-3-(2-fluorophenyl)propanamide is sourced from PubChem (CID 123331028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).