(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

C30H36ClN3O4S — CID 125104092

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-23(4)32-30(36)28(6-2)33(20-24-13-11-10-12-22(24)3)29(35)21-34(26-14-8-7-9-15-26)39(37,38)27-18-16-25(31)17-19-27/h7-19,23,28H,5-6,20-21H2,1-4H3,(H,32,36)/t23-,28-/m0/s1
InChIKeyXKSYURLXZBFYGQ-FIPFOOKPSA-N
MW570.16 g/mol
LogP5.57
Rot. Bonds12

About (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 125104092) has the molecular formula C30H36ClN3O4S and a molecular weight of 570.16 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID125104092
Molecular FormulaC30H36ClN3O4S
Molecular Weight570.16 g/mol
Exact Mass569.21
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C30H36ClN3O4S/c1-5-23(4)32-30(36)28(6-2)33(20-24-13-11-10-12-22(24)3)29(35)21-34(26-14-8-7-9-15-26)39(37,38)27-18-16-25(31)17-19-27/h7-19,23,28H,5-6,20-21H2,1-4H3,(H,32,36)/t23-,28-/m0/s1
InChIKeyXKSYURLXZBFYGQ-FIPFOOKPSA-N
XLogP5.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.16
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100659550
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125093497
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125069782
N-butan-2-yl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132741626
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100525276
(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100655686
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125079580
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125094158
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100690549
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]butanamide
CID 100690537
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125098891
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132758315

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 125104092) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is XKSYURLXZBFYGQ-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H36ClN3O4S/c1-5-23(4)32-30(36)28(6-2)33(20-24-13-11-10-12-22(24)3)29(35)21-34(26-14-8-7-9-15-26)39(37,38)27-18-16-25(31)17-19-27/h7-19,23,28H,5-6,20-21H2,1-4H3,(H,32,36)/t23-,28-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 570.16 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125104092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).