methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate

C29H30ClNO6S — CID 163846370

IUPACmethyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate
SMILESCCOc1ccc(Cc2cc(C3OC(CSc4cccc(NC(=O)OC)c4)C[C@H](O)C3=O)ccc2Cl)cc1
InChIInChI=1S/C29H30ClNO6S/c1-3-36-22-10-7-18(8-11-22)13-20-14-19(9-12-25(20)30)28-27(33)26(32)16-23(37-28)17-38-24-6-4-5-21(15-24)31-29(34)35-2/h4-12,14-15,23,26,28,32H,3,13,16-17H2,1-2H3,(H,31,34)/t23?,26-,28?/m0/s1
InChIKeyOQNAXYATPUHMNP-KLIUIWTBSA-N
MW556.08 g/mol
LogP6.06
Rot. Bonds9

About methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate

methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate (PubChem CID 163846370) has the molecular formula C29H30ClNO6S and a molecular weight of 556.08 g/mol. Its IUPAC name is methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate
PubChem CID163846370
Molecular FormulaC29H30ClNO6S
Molecular Weight556.08 g/mol
Exact Mass555.15
IUPAC Namemethyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate
SMILESCCOc1ccc(Cc2cc(C3OC(CSc4cccc(NC(=O)OC)c4)C[C@H](O)C3=O)ccc2Cl)cc1
InChIInChI=1S/C29H30ClNO6S/c1-3-36-22-10-7-18(8-11-22)13-20-14-19(9-12-25(20)30)28-27(33)26(32)16-23(37-28)17-38-24-6-4-5-21(15-24)31-29(34)35-2/h4-12,14-15,23,26,28,32H,3,13,16-17H2,1-2H3,(H,31,34)/t23?,26-,28?/m0/s1
InChIKeyOQNAXYATPUHMNP-KLIUIWTBSA-N
XLogP6.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.08
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

[3-[[(4R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methylsulfanyl]phenyl]-pyrrolidin-1-ylmethanone
CID 163834479
3-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]benzamide
CID 58436570
(2S,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,5-dihydroxy-6-methyloxan-3-one
CID 118973741
(2S,3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-ethoxyoxane-3,5-diol
CID 126735493
3-[[(2R,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-3-oxooxan-2-yl]methoxy]benzamide
CID 143959041
2-[4-[[(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]phenyl]acetic acid
CID 45110100
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(2R,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-hydroxy-6-(hydroxymethyl)-3-methyloxan-4-one
CID 145042152
(3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-methoxyoxane-3,4-diol
CID 71131221
N-[3-[[(2S,3R,4S,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-fluorophenyl]acetamide
CID 67295562
(2S,3S,4R,5R,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 58587523

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate (CID 163846370) is methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate is CCOc1ccc(Cc2cc(C3OC(CSc4cccc(NC(=O)OC)c4)C[C@H](O)C3=O)ccc2Cl)cc1.
What is the InChIKey of methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate?
The InChIKey is OQNAXYATPUHMNP-KLIUIWTBSA-N. The full InChI is InChI=1S/C29H30ClNO6S/c1-3-36-22-10-7-18(8-11-22)13-20-14-19(9-12-25(20)30)28-27(33)26(32)16-23(37-28)17-38-24-6-4-5-21(15-24)31-29(34)35-2/h4-12,14-15,23,26,28,32H,3,13,16-17H2,1-2H3,(H,31,34)/t23?,26-,28?/m0/s1.
What are the key properties of methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate?
methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate has a molecular weight of 556.08 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[(4S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxy-5-oxooxan-2-yl]methylsulfanyl]phenyl]carbamate is sourced from PubChem (CID 163846370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).