N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide

C36H45FN4O5 — CID 58737931

About N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide (PubChem CID 58737931) has the molecular formula C36H45FN4O5 and a molecular weight of 632.78 g/mol. Its IUPAC name is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide
• PubChem CID: 58737931
• Molecular Formula: C36H45FN4O5
• Molecular Weight: 632.78 g/mol
• Exact Mass: 632.34
• IUPAC Name: N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide
• SMILES: COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)cc(C(=O)N2CCC[C@@H]2COC(C)C)c1
• InChI: InChI=1S/C36H45FN4O5/c1-23(2)46-22-30-11-8-16-41(30)36(44)27-19-26(20-31(21-27)45-4)35(43)40-33(18-25-9-6-5-7-10-25)32(38)17-24(3)34(42)39-29-14-12-28(37)13-15-29/h5-7,9-10,12-15,19-21,23-24,30,32-33H,8,11,16-18,22,38H2,1-4H3,(H,39,42)(H,40,43)/t24-,30-,32+,33+/m1/s1
• InChIKey: MMZXILQIOKSSJE-NLWCGNDNSA-N
• XLogP: 5.20
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.78
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide?

The IUPAC name of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide (CID 58737931) is N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide.

What is the SMILES notation for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide?

The canonical SMILES for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide is COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)cc(C(=O)N2CCC[C@@H]2COC(C)C)c1.

What is the InChIKey of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide?

The InChIKey is MMZXILQIOKSSJE-NLWCGNDNSA-N. The full InChI is InChI=1S/C36H45FN4O5/c1-23(2)46-22-30-11-8-16-41(30)36(44)27-19-26(20-31(21-27)45-4)35(43)40-33(18-25-9-6-5-7-10-25)32(38)17-24(3)34(42)39-29-14-12-28(37)13-15-29/h5-7,9-10,12-15,19-21,23-24,30,32-33H,8,11,16-18,22,38H2,1-4H3,(H,39,42)(H,40,43)/t24-,30-,32+,33+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide?

N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide has a molecular weight of 632.78 g/mol, XLogP of 5.20, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-3-amino-6-(4-fluoroanilino)-5-methyl-6-oxo-1-phenylhexan-2-yl]-3-methoxy-5-[(2R)-2-(propan-2-yloxymethyl)pyrrolidine-1-carbonyl]benzamide is sourced from PubChem (CID 58737931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).