methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate

C35H37ClN4O4S — CID 163509379

About methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate

methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate (PubChem CID 163509379) has the molecular formula C35H37ClN4O4S and a molecular weight of 645.23 g/mol. Its IUPAC name is methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate
• PubChem CID: 163509379
• Molecular Formula: C35H37ClN4O4S
• Molecular Weight: 645.23 g/mol
• Exact Mass: 644.22
• IUPAC Name: methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C(=O)Nc1ccccc1CC[C@@H]1CNCC(CSc2ccc(Cl)cc2)O1)[C@@H](c1ccccc1)c1ccncc1
• InChI: InChI=1S/C35H37ClN4O4S/c1-43-35(42)40-33(32(25-8-3-2-4-9-25)26-17-19-37-20-18-26)34(41)39-31-10-6-5-7-24(31)11-14-28-21-38-22-29(44-28)23-45-30-15-12-27(36)13-16-30/h2-10,12-13,15-20,28-29,32-33,38H,11,14,21-23H2,1H3,(H,39,41)(H,40,42)/t28-,29?,32+,33-/m1/s1
• InChIKey: DBJKSOOUDMVBMF-NKPWDDPGSA-N
• XLogP: 6.31
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.23
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate (CID 163509379) is methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate is COC(=O)N[C@@H](C(=O)Nc1ccccc1CC[C@@H]1CNCC(CSc2ccc(Cl)cc2)O1)[C@@H](c1ccccc1)c1ccncc1.

What is the InChIKey of methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate?

The InChIKey is DBJKSOOUDMVBMF-NKPWDDPGSA-N. The full InChI is InChI=1S/C35H37ClN4O4S/c1-43-35(42)40-33(32(25-8-3-2-4-9-25)26-17-19-37-20-18-26)34(41)39-31-10-6-5-7-24(31)11-14-28-21-38-22-29(44-28)23-45-30-15-12-27(36)13-16-30/h2-10,12-13,15-20,28-29,32-33,38H,11,14,21-23H2,1H3,(H,39,41)(H,40,42)/t28-,29?,32+,33-/m1/s1.

What are the key properties of methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate?

methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate has a molecular weight of 645.23 g/mol, XLogP of 6.31, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2R,3S)-1-[2-[2-[(2R)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3-phenyl-3-pyridin-4-ylpropan-2-yl]carbamate is sourced from PubChem (CID 163509379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).