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

C35H37ClN4O4S — CID 130276384

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

methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate (PubChem CID 130276384) has the molecular formula C35H37ClN4O4S and a molecular weight of 645.23 g/mol. Its IUPAC name is methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• PubChem CID: 130276384
• Molecular Formula: C35H37ClN4O4S
• Molecular Weight: 645.23 g/mol
• Exact Mass: 644.22
• IUPAC Name: methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
• SMILES: COC(=O)N(C(=O)C(N)C(c1ccccc1)c1ccncc1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1
• InChI: InChI=1S/C35H37ClN4O4S/c1-43-35(42)40(34(41)33(37)32(25-8-3-2-4-9-25)26-17-19-38-20-18-26)31-10-6-5-7-24(31)11-14-28-21-39-22-29(44-28)23-45-30-15-12-27(36)13-16-30/h2-10,12-13,15-20,28-29,32-33,39H,11,14,21-23,37H2,1H3/t28-,29+,32?,33?/m1/s1
• InChIKey: OZMGUPIZKUDBII-QJNLQXPLSA-N
• XLogP: 6.08
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.23
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 130276384) is methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate.

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

The canonical SMILES for methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate is COC(=O)N(C(=O)C(N)C(c1ccccc1)c1ccncc1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1.

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

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

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

methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate has a molecular weight of 645.23 g/mol, XLogP of 6.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-(2-amino-3-phenyl-3-pyridin-4-ylpropanoyl)-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate is sourced from PubChem (CID 130276384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).