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

C30H37N3O4S — CID 125103833

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O4S/c1-5-24(4)31-30(35)28(6-2)32(21-25-19-17-23(3)18-20-25)29(34)22-33(26-13-9-7-10-14-26)38(36,37)27-15-11-8-12-16-27/h7-20,24,28H,5-6,21-22H2,1-4H3,(H,31,35)/t24-,28-/m0/s1
InChIKeyXHTUACOBPHLJOU-CUBQBAPOSA-N
MW535.71 g/mol
LogP4.91
Rot. Bonds12

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

(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125103833) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125103833
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H37N3O4S/c1-5-24(4)31-30(35)28(6-2)32(21-25-19-17-23(3)18-20-25)29(34)22-33(26-13-9-7-10-14-26)38(36,37)27-15-11-8-12-16-27/h7-20,24,28H,5-6,21-22H2,1-4H3,(H,31,35)/t24-,28-/m0/s1
InChIKeyXHTUACOBPHLJOU-CUBQBAPOSA-N
XLogP4.91
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100710286
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678602
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125067287
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678850
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678731
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125106328
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091390
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 100685138
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100679262
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 125091388
2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132743285
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 100642139

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125103833) is (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is XHTUACOBPHLJOU-CUBQBAPOSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-5-24(4)31-30(35)28(6-2)32(21-25-19-17-23(3)18-20-25)29(34)22-33(26-13-9-7-10-14-26)38(36,37)27-15-11-8-12-16-27/h7-20,24,28H,5-6,21-22H2,1-4H3,(H,31,35)/t24-,28-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 535.71 g/mol, XLogP of 4.91, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125103833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).