(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide

C31H38ClN3O4S — CID 125104505

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O4S/c1-5-24(4)33-31(37)28(6-2)34(20-19-25-13-9-7-10-14-25)30(36)22-35(29-21-26(32)18-17-23(29)3)40(38,39)27-15-11-8-12-16-27/h7-18,21,24,28H,5-6,19-20,22H2,1-4H3,(H,33,37)/t24-,28+/m1/s1
InChIKeyXWERYHURQGIQRF-YWEHKCAJSA-N
MW584.18 g/mol
LogP5.61
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide (PubChem CID 125104505) has the molecular formula C31H38ClN3O4S and a molecular weight of 584.18 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
PubChem CID125104505
Molecular FormulaC31H38ClN3O4S
Molecular Weight584.18 g/mol
Exact Mass583.23
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H38ClN3O4S/c1-5-24(4)33-31(37)28(6-2)34(20-19-25-13-9-7-10-14-25)30(36)22-35(29-21-26(32)18-17-23(29)3)40(38,39)27-15-11-8-12-16-27/h7-18,21,24,28H,5-6,19-20,22H2,1-4H3,(H,33,37)/t24-,28+/m1/s1
InChIKeyXWERYHURQGIQRF-YWEHKCAJSA-N
XLogP5.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.18
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132749814
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-butan-2-ylbutanamide
CID 132743293
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100510147
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
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132746714
(2S)-2-[benzyl-[2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095797
(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)-2,5-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132748173
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100138
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]propanamide
CID 100517109
(2S)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide
CID 125101900

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide (CID 125104505) is (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
The InChIKey is XWERYHURQGIQRF-YWEHKCAJSA-N. The full InChI is InChI=1S/C31H38ClN3O4S/c1-5-24(4)33-31(37)28(6-2)34(20-19-25-13-9-7-10-14-25)30(36)22-35(29-21-26(32)18-17-23(29)3)40(38,39)27-15-11-8-12-16-27/h7-18,21,24,28H,5-6,19-20,22H2,1-4H3,(H,33,37)/t24-,28+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide has a molecular weight of 584.18 g/mol, XLogP of 5.61, 13 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)-5-chloro-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]butanamide is sourced from PubChem (CID 125104505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).