2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid

C35H41F2N3O6 — CID 174204501

About 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid

2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid (PubChem CID 174204501) has the molecular formula C35H41F2N3O6 and a molecular weight of 637.72 g/mol. Its IUPAC name is 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
• PubChem CID: 174204501
• Molecular Formula: C35H41F2N3O6
• Molecular Weight: 637.72 g/mol
• Exact Mass: 637.30
• IUPAC Name: 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)C(=O)C(CC1CCC(F)(F)CC1)N1CC/C=C\C[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O
• InChI: InChI=1S/C35H41F2N3O6/c1-38(21-31(41)42)32(43)30(20-23-15-17-35(36,37)18-16-23)40-19-9-3-4-14-29(33(40)44)39(2)34(45)46-22-28-26-12-7-5-10-24(26)25-11-6-8-13-27(25)28/h3-8,10-13,23,28-30H,9,14-22H2,1-2H3,(H,41,42)/b4-3-/t29-,30?/m0/s1
• InChIKey: FTIIIQPDYICYIV-RRFQFTGBSA-N
• XLogP: 5.54
• TPSA: 107.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.72
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?

The IUPAC name of 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid (CID 174204501) is 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?

The canonical SMILES for 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C(CC1CCC(F)(F)CC1)N1CC/C=C\C[C@H](N(C)C(=O)OCC2c3ccccc3-c3ccccc32)C1=O.

What is the InChIKey of 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?

The InChIKey is FTIIIQPDYICYIV-RRFQFTGBSA-N. The full InChI is InChI=1S/C35H41F2N3O6/c1-38(21-31(41)42)32(43)30(20-23-15-17-35(36,37)18-16-23)40-19-9-3-4-14-29(33(40)44)39(2)34(45)46-22-28-26-12-7-5-10-24(26)25-11-6-8-13-27(25)28/h3-8,10-13,23,28-30H,9,14-22H2,1-2H3,(H,41,42)/b4-3-/t29-,30?/m0/s1.

What are the key properties of 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid?

2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid has a molecular weight of 637.72 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4,4-difluorocyclohexyl)-2-[(4Z,7S)-7-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-8-oxo-2,3,6,7-tetrahydroazocin-1-yl]propanoyl]-methylamino]acetic acid is sourced from PubChem (CID 174204501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).