(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

C30H36FN3O4S — CID 125093883

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O4S/c1-5-23(4)32-30(36)28(6-2)33(20-24-15-17-25(31)18-16-24)29(35)21-34(26-12-10-11-22(3)19-26)39(37,38)27-13-8-7-9-14-27/h7-19,23,28H,5-6,20-21H2,1-4H3,(H,32,36)/t23-,28-/m0/s1
InChIKeyONIXFNZVADQXFC-FIPFOOKPSA-N
MW553.70 g/mol
LogP5.05
Rot. Bonds12

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 125093883) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID125093883
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36FN3O4S/c1-5-23(4)32-30(36)28(6-2)33(20-24-15-17-25(31)18-16-24)29(35)21-34(26-12-10-11-22(3)19-26)39(37,38)27-13-8-7-9-14-27/h7-19,23,28H,5-6,20-21H2,1-4H3,(H,32,36)/t23-,28-/m0/s1
InChIKeyONIXFNZVADQXFC-FIPFOOKPSA-N
XLogP5.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678602
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 100642139
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132738252
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125088990
(2R)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100710286
(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-fluoroanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100710012
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132743067
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125106657
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132739429
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100569280
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]butanamide
CID 125089223

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 125093883) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is ONIXFNZVADQXFC-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-5-23(4)32-30(36)28(6-2)33(20-24-15-17-25(31)18-16-24)29(35)21-34(26-12-10-11-22(3)19-26)39(37,38)27-13-8-7-9-14-27/h7-19,23,28H,5-6,20-21H2,1-4H3,(H,32,36)/t23-,28-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 553.70 g/mol, XLogP of 5.05, 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)-3-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 125093883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).