methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate

C36H38ClN3O4S — CID 130275239

About methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate

methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 130275239) has the molecular formula C36H38ClN3O4S and a molecular weight of 644.24 g/mol. Its IUPAC name is methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 130275239
• Molecular Formula: C36H38ClN3O4S
• Molecular Weight: 644.24 g/mol
• Exact Mass: 643.23
• IUPAC Name: methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)[C@@H](N)Cc1cccc(-c2ccccc2)c1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1
• InChI: InChI=1S/C36H38ClN3O4S/c1-43-36(42)40(35(41)33(38)21-25-8-7-12-28(20-25)26-9-3-2-4-10-26)34-13-6-5-11-27(34)14-17-30-22-39-23-31(44-30)24-45-32-18-15-29(37)16-19-32/h2-13,15-16,18-20,30-31,33,39H,14,17,21-24,38H2,1H3/t30-,31+,33+/m1/s1
• InChIKey: CSCSCFXUEYFJSL-DNNYKULVSA-N
• XLogP: 6.76
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.24
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The IUPAC name of methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 130275239) is methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

What is the SMILES notation for methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The canonical SMILES for methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)[C@@H](N)Cc1cccc(-c2ccccc2)c1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1.

What is the InChIKey of methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

The InChIKey is CSCSCFXUEYFJSL-DNNYKULVSA-N. The full InChI is InChI=1S/C36H38ClN3O4S/c1-43-36(42)40(35(41)33(38)21-25-8-7-12-28(20-25)26-9-3-2-4-10-26)34-13-6-5-11-27(34)14-17-30-22-39-23-31(44-30)24-45-32-18-15-29(37)16-19-32/h2-13,15-16,18-20,30-31,33,39H,14,17,21-24,38H2,1H3/t30-,31+,33+/m1/s1.

What are the key properties of methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate?

methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 644.24 g/mol, XLogP of 6.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-2-amino-3-(3-phenylphenyl)propanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 130275239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).