(2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide

C47H64FN11O7 — CID 89098572

About (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide

(2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide (PubChem CID 89098572) has the molecular formula C47H64FN11O7 and a molecular weight of 914.10 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide
• PubChem CID: 89098572
• Molecular Formula: C47H64FN11O7
• Molecular Weight: 914.10 g/mol
• Exact Mass: 913.50
• IUPAC Name: (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide
• SMILES: CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)C2CCCN2C1=O
• InChI: InChI=1S/C47H64FN11O7/c1-28(60)54-38(25-30-14-5-7-16-33(30)48)43(63)56-36-19-10-21-51-41(61)35(18-9-22-52-47(49)50)55-44(64)39(26-31-27-53-34-17-8-6-15-32(31)34)57-42(62)37(24-29-12-3-2-4-13-29)58-45(65)40-20-11-23-59(40)46(36)66/h5-8,14-17,27,29,35-40,53H,2-4,9-13,18-26H2,1H3,(H,51,61)(H,54,60)(H,55,64)(H,56,63)(H,57,62)(H,58,65)(H4,49,50,52)/t35?,36?,37-,38+,39?,40?/m1/s1
• InChIKey: ROWOFTYWHSDWGV-KNYKSMNRSA-N
• XLogP: 1.46
• TPSA: 275.10 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.10
LogP ≤ 5	1.46
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-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide?

The IUPAC name of (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide (CID 89098572) is (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide is CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)C2CCCN2C1=O.

What is the InChIKey of (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide?

The InChIKey is ROWOFTYWHSDWGV-KNYKSMNRSA-N. The full InChI is InChI=1S/C47H64FN11O7/c1-28(60)54-38(25-30-14-5-7-16-33(30)48)43(63)56-36-19-10-21-51-41(61)35(18-9-22-52-47(49)50)55-44(64)39(26-31-27-53-34-17-8-6-15-32(31)34)57-42(62)37(24-29-12-3-2-4-13-29)58-45(65)40-20-11-23-59(40)46(36)66/h5-8,14-17,27,29,35-40,53H,2-4,9-13,18-26H2,1H3,(H,51,61)(H,54,60)(H,55,64)(H,56,63)(H,57,62)(H,58,65)(H4,49,50,52)/t35?,36?,37-,38+,39?,40?/m1/s1.

What are the key properties of (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide?

(2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide has a molecular weight of 914.10 g/mol, XLogP of 1.46, 13 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(15R)-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]-3-(2-fluorophenyl)propanamide is sourced from PubChem (CID 89098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).