methyl N-[(2S,3R)-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 130274564

IUPACmethyl N-[(2S,3R)-2-amino-3-phenyl-3-pyridin-4-ylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)[C@H](c1ccccc1)c1ccncc1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1
InChIInChI=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
InChIKeyOZMGUPIZKUDBII-MEUCRYMQSA-N
MW645.23 g/mol
LogP6.08
Rot. Bonds11

About methyl N-[(2S,3R)-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-[(2S,3R)-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 130274564) has the molecular formula C35H37ClN4O4S and a molecular weight of 645.23 g/mol. Its IUPAC name is methyl N-[(2S,3R)-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 Namemethyl N-[(2S,3R)-2-amino-3-phenyl-3-pyridin-4-ylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
PubChem CID130274564
Molecular FormulaC35H37ClN4O4S
Molecular Weight645.23 g/mol
Exact Mass644.22
IUPAC Namemethyl N-[(2S,3R)-2-amino-3-phenyl-3-pyridin-4-ylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate
SMILESCOC(=O)N(C(=O)[C@@H](N)[C@H](c1ccccc1)c1ccncc1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1
InChIInChI=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
InChIKeyOZMGUPIZKUDBII-MEUCRYMQSA-N
XLogP6.08
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.23
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3R)-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-[(2S,3R)-2-amino-3-phenyl-3-pyridin-4-ylpropanoyl]-N-[2-[2-[(2R,6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]carbamate (CID 130274564) is methyl N-[(2S,3R)-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-[(2S,3R)-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-[(2S,3R)-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@@H](N)[C@H](c1ccccc1)c1ccncc1)c1ccccc1CC[C@@H]1CNC[C@@H](CSc2ccc(Cl)cc2)O1.
What is the InChIKey of methyl N-[(2S,3R)-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-MEUCRYMQSA-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-[(2S,3R)-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-[(2S,3R)-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-[(2S,3R)-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 130274564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).