(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide

C30H35ClFN3O5S — CID 125090404

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-21(3)33-30(37)22(4)34(19-23-9-7-8-10-28(23)31)29(36)20-35(25-13-15-26(16-14-25)40-6-2)41(38,39)27-17-11-24(32)12-18-27/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22-/m1/s1
InChIKeyLLXDOSXHSMSANO-FGZHOGPDSA-N
MW604.14 g/mol
LogP5.41
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125090404) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125090404
Molecular FormulaC30H35ClFN3O5S
Molecular Weight604.14 g/mol
Exact Mass603.20
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-21(3)33-30(37)22(4)34(19-23-9-7-8-10-28(23)31)29(36)20-35(25-13-15-26(16-14-25)40-6-2)41(38,39)27-17-11-24(32)12-18-27/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22-/m1/s1
InChIKeyLLXDOSXHSMSANO-FGZHOGPDSA-N
XLogP5.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.14
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125091017
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132740851
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 100580069
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125092640
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125066847
(2R)-N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125095427
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125071703
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100568707
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125087664
(2R)-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125048861
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]propanamide
CID 125096403
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132753394

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125090404) is (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2Cl)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is LLXDOSXHSMSANO-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-5-21(3)33-30(37)22(4)34(19-23-9-7-8-10-28(23)31)29(36)20-35(25-13-15-26(16-14-25)40-6-2)41(38,39)27-17-11-24(32)12-18-27/h7-18,21-22H,5-6,19-20H2,1-4H3,(H,33,37)/t21-,22-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 604.14 g/mol, XLogP of 5.41, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125090404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).