N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide

C35H40N4O5 — CID 6539329

About N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide (PubChem CID 6539329) has the molecular formula C35H40N4O5 and a molecular weight of 596.73 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide
• PubChem CID: 6539329
• Molecular Formula: C35H40N4O5
• Molecular Weight: 596.73 g/mol
• Exact Mass: 596.30
• IUPAC Name: N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide
• SMILES: CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O
• InChI: InChI=1S/C35H40N4O5/c1-23(2)32(39-34(42)28-17-18-44-22-28)35(43)38-29(19-24-9-5-3-6-10-24)31(40)21-37-30(33(36)41)20-25-13-15-27(16-14-25)26-11-7-4-8-12-26/h3-18,22-23,29-32,37,40H,19-21H2,1-2H3,(H2,36,41)(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1
• InChIKey: JNSXGBTVDBWEQQ-YDPTYEFTSA-N
• XLogP: 3.48
• TPSA: 146.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide (CID 6539329) is N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide is CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O.

What is the InChIKey of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide?

The InChIKey is JNSXGBTVDBWEQQ-YDPTYEFTSA-N. The full InChI is InChI=1S/C35H40N4O5/c1-23(2)32(39-34(42)28-17-18-44-22-28)35(43)38-29(19-24-9-5-3-6-10-24)31(40)21-37-30(33(36)41)20-25-13-15-27(16-14-25)26-11-7-4-8-12-26/h3-18,22-23,29-32,37,40H,19-21H2,1-2H3,(H2,36,41)(H,38,43)(H,39,42)/t29-,30-,31-,32-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide?

N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 3.48, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S,3S)-4-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]furan-3-carboxamide is sourced from PubChem (CID 6539329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).