(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide

C31H36Cl2FN3O5S — CID 100721395

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H36Cl2FN3O5S/c1-5-21(4)35-31(39)29(6-2)36(19-22-8-9-23(32)18-28(22)33)30(38)20-37(25-12-14-26(15-13-25)42-7-3)43(40,41)27-16-10-24(34)11-17-27/h8-18,21,29H,5-7,19-20H2,1-4H3,(H,35,39)/t21-,29-/m0/s1
InChIKeyKZWIYMVWQWJWMN-LGGPFLRQSA-N
MW652.62 g/mol
LogP6.45
Rot. Bonds14

About (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 100721395) has the molecular formula C31H36Cl2FN3O5S and a molecular weight of 652.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID100721395
Molecular FormulaC31H36Cl2FN3O5S
Molecular Weight652.62 g/mol
Exact Mass651.17
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H36Cl2FN3O5S/c1-5-21(4)35-31(39)29(6-2)36(19-22-8-9-23(32)18-28(22)33)30(38)20-37(25-12-14-26(15-13-25)42-7-3)43(40,41)27-16-10-24(34)11-17-27/h8-18,21,29H,5-7,19-20H2,1-4H3,(H,35,39)/t21-,29-/m0/s1
InChIKeyKZWIYMVWQWJWMN-LGGPFLRQSA-N
XLogP6.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.62
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125089657
(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
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132755828
(2S)-N-[(2R)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-3-phenylpropanamide
CID 125095757
(2R)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125100853
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-methylbutanamide
CID 125067025
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100587325
N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132645960
(2R)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125054053
(2S)-N-cyclohexyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100573349
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133259448

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide (CID 100721395) is (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Cl)cc2Cl)[C@@H](CC)C(=O)N[C@@H](C)CC)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is KZWIYMVWQWJWMN-LGGPFLRQSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O5S/c1-5-21(4)35-31(39)29(6-2)36(19-22-8-9-23(32)18-28(22)33)30(38)20-37(25-12-14-26(15-13-25)42-7-3)43(40,41)27-16-10-24(34)11-17-27/h8-18,21,29H,5-7,19-20H2,1-4H3,(H,35,39)/t21-,29-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 652.62 g/mol, XLogP of 6.45, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(2,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 100721395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).