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

C32H36ClF4N5O5S — CID 130274519

IUPAC(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide
SMILESCS(=O)(=O)N1CCC2(CC1)CNC[C@@H](CCc1c(F)cncc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1)O2
InChIInChI=1S/C32H36ClF4N5O5S/c1-48(44,45)42-13-11-31(12-14-42)19-40-16-24(46-31)9-10-25-26(34)17-39-18-27(25)41-30(43)29(38)28(20-5-7-22(33)8-6-20)21-3-2-4-23(15-21)47-32(35,36)37/h2-8,15,17-18,24,28-29,40H,9-14,16,19,38H2,1H3,(H,41,43)/t24-,28?,29+/m1/s1
InChIKeyNICUFLFIDGNACW-DQIVHDDHSA-N
MW714.18 g/mol
LogP4.59
Rot. Bonds10

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

(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide (PubChem CID 130274519) has the molecular formula C32H36ClF4N5O5S and a molecular weight of 714.18 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide
PubChem CID130274519
Molecular FormulaC32H36ClF4N5O5S
Molecular Weight714.18 g/mol
Exact Mass713.21
IUPAC Name(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide
SMILESCS(=O)(=O)N1CCC2(CC1)CNC[C@@H](CCc1c(F)cncc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1)O2
InChIInChI=1S/C32H36ClF4N5O5S/c1-48(44,45)42-13-11-31(12-14-42)19-40-16-24(46-31)9-10-25-26(34)17-39-18-27(25)41-30(43)29(38)28(20-5-7-22(33)8-6-20)21-3-2-4-23(15-21)47-32(35,36)37/h2-8,15,17-18,24,28-29,40H,9-14,16,19,38H2,1H3,(H,41,43)/t24-,28?,29+/m1/s1
InChIKeyNICUFLFIDGNACW-DQIVHDDHSA-N
XLogP4.59
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.18
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

(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
(2S)-2-amino-N-[5-fluoro-4-[2-[(7R)-6-oxa-9-azaspiro[4.5]decan-7-yl]ethyl]-3-pyridinyl]-3,3-bis(4-fluorophenyl)propanamide
CID 118363001
(2S,3S)-N-[2-[2-(9-acetyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl)ethyl]-3-fluorophenyl]-2-amino-3-(4-chlorophenyl)-3-(3,5-difluorophenyl)propanamide
CID 130274304
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 130291253
(2S,3S)-2-amino-N-[2-[2-[(2S,5R)-1-(benzenesulfonyl)-5-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-3-(4-chlorophenyl)-3-[3-(2-fluoropropan-2-yloxy)phenyl]propanamide
CID 154927410
[6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(3-fluoropropyl)carbamate
CID 123893559
tert-butyl (2R,5R)-2-[2-[3-[[(2S,3S)-2-amino-3-(3-chlorophenyl)-3-(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]-5-(2,2,2-trifluoroethylcarbamoyloxymethyl)morpholine-4-carboxylate
CID 86726365
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-[(4-methylmorpholin-2-yl)methyl]carbamate
CID 118363104
[(2S,6R)-6-[2-[3-[[2-amino-3,3-bis(4-fluorophenyl)propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(cyclohexylmethyl)carbamate
CID 118363103
methyl N-[(1S,2S)-4-[4-[2-[(2S)-1-(benzenesulfonyl)piperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-1-(4-chlorophenyl)-3-oxo-1-[3-(trifluoromethoxy)phenyl]butan-2-yl]carbamate
CID 158295238
[(3S,6R)-6-[2-[3-[[(2S,3S)-2-amino-3-(4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
CID 86578043
(2S)-2-amino-N-[4-[2-[(2S,6S)-1-(2-chlorophenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]-5-fluoro-3-pyridinyl]-3-(3,5-difluorophenyl)-3-(4-fluorophenyl)propanamide
CID 140721255

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide (CID 130274519) is (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide is CS(=O)(=O)N1CCC2(CC1)CNC[C@@H](CCc1c(F)cncc1NC(=O)[C@@H](N)C(c1ccc(Cl)cc1)c1cccc(OC(F)(F)F)c1)O2.
What is the InChIKey of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is NICUFLFIDGNACW-DQIVHDDHSA-N. The full InChI is InChI=1S/C32H36ClF4N5O5S/c1-48(44,45)42-13-11-31(12-14-42)19-40-16-24(46-31)9-10-25-26(34)17-39-18-27(25)41-30(43)29(38)28(20-5-7-22(33)8-6-20)21-3-2-4-23(15-21)47-32(35,36)37/h2-8,15,17-18,24,28-29,40H,9-14,16,19,38H2,1H3,(H,41,43)/t24-,28?,29+/m1/s1.
What are the key properties of (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide?
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 714.18 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2R)-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-2-yl]ethyl]-3-pyridinyl]-3-[3-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 130274519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).