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

C37H39ClN2O4S — CID 153118436

IUPACmethyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1ccccc1CCC1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39ClN2O4S/c1-43-37(42)40-36(35(27-11-4-2-5-12-27)28-13-6-3-7-14-28)34(41)22-29-15-9-8-10-26(29)16-19-31-23-39-24-32(44-31)25-45-33-20-17-30(38)18-21-33/h2-15,17-18,20-21,31-32,35-36,39H,16,19,22-25H2,1H3,(H,40,42)/t31?,32-,36+/m0/s1
InChIKeyVUJFTTUCHFRLGJ-BLGWDVHFSA-N
MW643.25 g/mol
LogP7.09
Rot. Bonds13

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

methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate (PubChem CID 153118436) has the molecular formula C37H39ClN2O4S and a molecular weight of 643.25 g/mol. Its IUPAC name is methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
PubChem CID153118436
Molecular FormulaC37H39ClN2O4S
Molecular Weight643.25 g/mol
Exact Mass642.23
IUPAC Namemethyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)Cc1ccccc1CCC1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H39ClN2O4S/c1-43-37(42)40-36(35(27-11-4-2-5-12-27)28-13-6-3-7-14-28)34(41)22-29-15-9-8-10-26(29)16-19-31-23-39-24-32(44-31)25-45-33-20-17-30(38)18-21-33/h2-15,17-18,20-21,31-32,35-36,39H,16,19,22-25H2,1H3,(H,40,42)/t31?,32-,36+/m0/s1
InChIKeyVUJFTTUCHFRLGJ-BLGWDVHFSA-N
XLogP7.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.25
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate (CID 153118436) is methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1ccccc1CCC1CNC[C@@H](CSc2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
The InChIKey is VUJFTTUCHFRLGJ-BLGWDVHFSA-N. The full InChI is InChI=1S/C37H39ClN2O4S/c1-43-37(42)40-36(35(27-11-4-2-5-12-27)28-13-6-3-7-14-28)34(41)22-29-15-9-8-10-26(29)16-19-31-23-39-24-32(44-31)25-45-33-20-17-30(38)18-21-33/h2-15,17-18,20-21,31-32,35-36,39H,16,19,22-25H2,1H3,(H,40,42)/t31?,32-,36+/m0/s1.
What are the key properties of methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate?
methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate has a molecular weight of 643.25 g/mol, XLogP of 7.09, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-4-[2-[2-[(6S)-6-[(4-chlorophenyl)sulfanylmethyl]morpholin-2-yl]ethyl]phenyl]-3-oxo-1,1-diphenylbutan-2-yl]carbamate is sourced from PubChem (CID 153118436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).