(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C35H37Cl2N3O5S — CID 100541535

IUPAC(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-24(2)38-35(42)33(21-26-9-6-5-7-10-26)39(22-30-31(36)11-8-12-32(30)37)34(41)23-40(27-15-17-28(45-4)18-16-27)46(43,44)29-19-13-25(3)14-20-29/h5-20,24,33H,21-23H2,1-4H3,(H,38,42)/t33-/m0/s1
InChIKeyMDPISEXQPPMAOY-XIFFEERXSA-N
MW682.67 g/mol
LogP6.67
Rot. Bonds13

About (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100541535) has the molecular formula C35H37Cl2N3O5S and a molecular weight of 682.67 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100541535
Molecular FormulaC35H37Cl2N3O5S
Molecular Weight682.67 g/mol
Exact Mass681.18
IUPAC Name(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C35H37Cl2N3O5S/c1-24(2)38-35(42)33(21-26-9-6-5-7-10-26)39(22-30-31(36)11-8-12-32(30)37)34(41)23-40(27-15-17-28(45-4)18-16-27)46(43,44)29-19-13-25(3)14-20-29/h5-20,24,33H,21-23H2,1-4H3,(H,38,42)/t33-/m0/s1
InChIKeyMDPISEXQPPMAOY-XIFFEERXSA-N
XLogP6.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540916
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125063991
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174413
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645265
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100541447
2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133200633
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212365
N-cyclohexyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 133212440
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100536937
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154337
2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133153943
(2S)-2-[(2,4-dichlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100531301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100541535) is (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is MDPISEXQPPMAOY-XIFFEERXSA-N. The full InChI is InChI=1S/C35H37Cl2N3O5S/c1-24(2)38-35(42)33(21-26-9-6-5-7-10-26)39(22-30-31(36)11-8-12-32(30)37)34(41)23-40(27-15-17-28(45-4)18-16-27)46(43,44)29-19-13-25(3)14-20-29/h5-20,24,33H,21-23H2,1-4H3,(H,38,42)/t33-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 682.67 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorophenyl)methyl-[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100541535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).