N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide

C37H50FN7O7 — CID 102069218

About N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide

N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide (PubChem CID 102069218) has the molecular formula C37H50FN7O7 and a molecular weight of 723.85 g/mol. Its IUPAC name is N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide
• PubChem CID: 102069218
• Molecular Formula: C37H50FN7O7
• Molecular Weight: 723.85 g/mol
• Exact Mass: 723.38
• IUPAC Name: N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide
• SMILES: COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)NCCCCCC(=O)NC(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H50FN7O7/c1-23(2)17-30(32(46)20-34(48)41-16-6-4-5-7-33(47)45-35(49)25-10-12-26(38)13-11-25)43-37(51)31(19-27-21-40-22-42-27)44-36(50)29(39)18-24-8-14-28(52-3)15-9-24/h8-15,21-23,29-32,46H,4-7,16-20,39H2,1-3H3,(H,40,42)(H,41,48)(H,43,51)(H,44,50)(H,45,47,49)/t29-,30+,31-,32+/m0/s1
• InChIKey: WUFJCSCFTVQDMB-MLMSKLGMSA-N
• XLogP: 2.07
• TPSA: 217.63 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.85
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide?

The IUPAC name of N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide (CID 102069218) is N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide.

What is the SMILES notation for N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide?

The canonical SMILES for N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide is COc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC(C)C)[C@H](O)CC(=O)NCCCCCC(=O)NC(=O)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide?

The InChIKey is WUFJCSCFTVQDMB-MLMSKLGMSA-N. The full InChI is InChI=1S/C37H50FN7O7/c1-23(2)17-30(32(46)20-34(48)41-16-6-4-5-7-33(47)45-35(49)25-10-12-26(38)13-11-25)43-37(51)31(19-27-21-40-22-42-27)44-36(50)29(39)18-24-8-14-28(52-3)15-9-24/h8-15,21-23,29-32,46H,4-7,16-20,39H2,1-3H3,(H,40,42)(H,41,48)(H,43,51)(H,44,50)(H,45,47,49)/t29-,30+,31-,32+/m0/s1.

What are the key properties of N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide?

N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide has a molecular weight of 723.85 g/mol, XLogP of 2.07, 21 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(3R,4R)-4-[[(2S)-2-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]hexanoyl]-4-fluorobenzamide is sourced from PubChem (CID 102069218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).