(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

C30H35Cl2N3O5S — CID 125045387

IUPAC(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H35Cl2N3O5S/c1-5-28(30(37)33-21(3)4)34(19-25-26(31)13-10-14-27(25)32)29(36)20-35(22-11-8-7-9-12-22)41(38,39)24-17-15-23(16-18-24)40-6-2/h7-18,21,28H,5-6,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1
InChIKeyGXFLWMDCVLHVLG-MUUNZHRXSA-N
MW620.60 g/mol
LogP5.92
Rot. Bonds13

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125045387) has the molecular formula C30H35Cl2N3O5S and a molecular weight of 620.60 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
PubChem CID125045387
Molecular FormulaC30H35Cl2N3O5S
Molecular Weight620.60 g/mol
Exact Mass619.17
IUPAC Name(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)C)c2ccccc2)cc1
InChIInChI=1S/C30H35Cl2N3O5S/c1-5-28(30(37)33-21(3)4)34(19-25-26(31)13-10-14-27(25)32)29(36)20-35(22-11-8-7-9-12-22)41(38,39)24-17-15-23(16-18-24)40-6-2/h7-18,21,28H,5-6,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1
InChIKeyGXFLWMDCVLHVLG-MUUNZHRXSA-N
XLogP5.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045396
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132756287
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100599983
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132751657
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132754004
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 125083757
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132757322
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132696999
2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132753913
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125047935
(2R)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100736251
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125054533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide (CID 125045387) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](CC)C(=O)NC(C)C)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is GXFLWMDCVLHVLG-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H35Cl2N3O5S/c1-5-28(30(37)33-21(3)4)34(19-25-26(31)13-10-14-27(25)32)29(36)20-35(22-11-8-7-9-12-22)41(38,39)24-17-15-23(16-18-24)40-6-2/h7-18,21,28H,5-6,19-20H2,1-4H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 620.60 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125045387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).