(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

C29H34ClN3O4S — CID 125082371

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-13-9-10-17-27(24)30)28(34)20-33(25-14-11-12-21(2)18-25)38(36,37)26-15-7-6-8-16-26/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23+/m1/s1
InChIKeyHMOCHVIXGSTVEW-PKTZIBPZSA-N
MW556.13 g/mol
LogP5.18
Rot. Bonds11

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125082371) has the molecular formula C29H34ClN3O4S and a molecular weight of 556.13 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125082371
Molecular FormulaC29H34ClN3O4S
Molecular Weight556.13 g/mol
Exact Mass555.20
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34ClN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-13-9-10-17-27(24)30)28(34)20-33(25-14-11-12-21(2)18-25)38(36,37)26-15-7-6-8-16-26/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23+/m1/s1
InChIKeyHMOCHVIXGSTVEW-PKTZIBPZSA-N
XLogP5.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.13
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125104176
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100551362
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132739921
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125095239
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100551234
(2S)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125106236
(2S)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 100673573
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125075932
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 125104800
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100519901
N-butan-2-yl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132751213
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133220879

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide (CID 125082371) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is HMOCHVIXGSTVEW-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H34ClN3O4S/c1-5-22(3)31-29(35)23(4)32(19-24-13-9-10-17-27(24)30)28(34)20-33(25-14-11-12-21(2)18-25)38(36,37)26-15-7-6-8-16-26/h6-18,22-23H,5,19-20H2,1-4H3,(H,31,35)/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 556.13 g/mol, XLogP of 5.18, 11 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]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125082371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).