(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide

C32H36ClF3N4O4S — CID 130274501

IUPAC(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide
SMILESCS(=O)(=O)N1CCC2(CC1)CNCC(CCc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2
InChIInChI=1S/C32H36ClF3N4O4S/c1-45(42,43)40-13-11-32(12-14-40)19-38-18-25(44-32)9-10-26-27(36)3-2-4-28(26)39-31(41)30(37)29(20-5-7-22(33)8-6-20)21-15-23(34)17-24(35)16-21/h2-8,15-17,25,29-30,38H,9-14,18-19,37H2,1H3,(H,39,41)/t25?,29?,30-/m0/s1
InChIKeyMSUHGTGYDSGOFE-WFHOHWNJSA-N
MW665.18 g/mol
LogP4.57
Rot. Bonds9

About (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide

(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide (PubChem CID 130274501) has the molecular formula C32H36ClF3N4O4S and a molecular weight of 665.18 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide
PubChem CID130274501
Molecular FormulaC32H36ClF3N4O4S
Molecular Weight665.18 g/mol
Exact Mass664.21
IUPAC Name(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide
SMILESCS(=O)(=O)N1CCC2(CC1)CNCC(CCc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2
InChIInChI=1S/C32H36ClF3N4O4S/c1-45(42,43)40-13-11-32(12-14-40)19-38-18-25(44-32)9-10-26-27(36)3-2-4-28(26)39-31(41)30(37)29(20-5-7-22(33)8-6-20)21-15-23(34)17-24(35)16-21/h2-8,15-17,25,29-30,38H,9-14,18-19,37H2,1H3,(H,39,41)/t25?,29?,30-/m0/s1
InChIKeyMSUHGTGYDSGOFE-WFHOHWNJSA-N
XLogP4.57
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.18
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide?
The IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide (CID 130274501) is (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide?
The canonical SMILES for (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide is CS(=O)(=O)N1CCC2(CC1)CNCC(CCc1c(F)cccc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cc(F)cc(F)c1)O2.
What is the InChIKey of (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide?
The InChIKey is MSUHGTGYDSGOFE-WFHOHWNJSA-N. The full InChI is InChI=1S/C32H36ClF3N4O4S/c1-45(42,43)40-13-11-32(12-14-40)19-38-18-25(44-32)9-10-26-27(36)3-2-4-28(26)39-31(41)30(37)29(20-5-7-22(33)8-6-20)21-15-23(34)17-24(35)16-21/h2-8,15-17,25,29-30,38H,9-14,18-19,37H2,1H3,(H,39,41)/t25?,29?,30-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide?
(2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide has a molecular weight of 665.18 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)-N-[3-fluoro-2-[2-(9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]phenyl]propanamide is sourced from PubChem (CID 130274501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).