N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

C32H40ClN3O4S — CID 132749814

IUPACN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H40ClN3O4S/c1-6-25(5)34-32(38)29(7-2)35(20-19-26-11-9-8-10-12-26)31(37)22-36(30-21-27(33)16-15-24(30)4)41(39,40)28-17-13-23(3)14-18-28/h8-18,21,25,29H,6-7,19-20,22H2,1-5H3,(H,34,38)
InChIKeyNVCRQXWWAAYRBX-UHFFFAOYSA-N
MW598.21 g/mol
LogP5.92
Rot. Bonds13

About N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide

N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (PubChem CID 132749814) has the molecular formula C32H40ClN3O4S and a molecular weight of 598.21 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
PubChem CID132749814
Molecular FormulaC32H40ClN3O4S
Molecular Weight598.21 g/mol
Exact Mass597.24
IUPAC NameN-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
SMILESCCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C32H40ClN3O4S/c1-6-25(5)34-32(38)29(7-2)35(20-19-26-11-9-8-10-12-26)31(37)22-36(30-21-27(33)16-15-24(30)4)41(39,40)28-17-13-23(3)14-18-28/h8-18,21,25,29H,6-7,19-20,22H2,1-5H3,(H,34,38)
InChIKeyNVCRQXWWAAYRBX-UHFFFAOYSA-N
XLogP5.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.21
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104505
2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746593
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100629840
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095797
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132752835
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132746714
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101927
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-butan-2-ylbutanamide
CID 132743293
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125092751
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100510147
(2S)-2-[benzyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104896
(2R)-2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100629911

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The IUPAC name of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide (CID 132749814) is N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is CCC(C)NC(=O)C(CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
The InChIKey is NVCRQXWWAAYRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN3O4S/c1-6-25(5)34-32(38)29(7-2)35(20-19-26-11-9-8-10-12-26)31(37)22-36(30-21-27(33)16-15-24(30)4)41(39,40)28-17-13-23(3)14-18-28/h8-18,21,25,29H,6-7,19-20,22H2,1-5H3,(H,34,38).
What are the key properties of N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide?
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide has a molecular weight of 598.21 g/mol, XLogP of 5.92, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide is sourced from PubChem (CID 132749814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).