(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide

C30H36ClN3O5S — CID 125094608

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-22(2)32-30(36)23(3)33(19-18-24-12-8-6-9-13-24)29(35)21-34(25-16-17-28(39-4)27(31)20-25)40(37,38)26-14-10-7-11-15-26/h6-17,20,22-23H,5,18-19,21H2,1-4H3,(H,32,36)/t22-,23+/m1/s1
InChIKeyPFEMNFRZHGDRPV-PKTZIBPZSA-N
MW586.15 g/mol
LogP4.92
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide (PubChem CID 125094608) has the molecular formula C30H36ClN3O5S and a molecular weight of 586.15 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
PubChem CID125094608
Molecular FormulaC30H36ClN3O5S
Molecular Weight586.15 g/mol
Exact Mass585.21
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C30H36ClN3O5S/c1-5-22(2)32-30(36)23(3)33(19-18-24-12-8-6-9-13-24)29(35)21-34(25-16-17-28(39-4)27(31)20-25)40(37,38)26-14-10-7-11-15-26/h6-17,20,22-23H,5,18-19,21H2,1-4H3,(H,32,36)/t22-,23+/m1/s1
InChIKeyPFEMNFRZHGDRPV-PKTZIBPZSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.15
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070752
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-benzylamino]-N-[(2R)-butan-2-yl]propanamide
CID 100517172
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dichloroanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]propanamide
CID 125104337
2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132747190
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 125101000
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125086168
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125107453
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070379
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125070380
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132750405
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100632248
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100700424

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide (CID 125094608) is (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide?
The InChIKey is PFEMNFRZHGDRPV-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H36ClN3O5S/c1-5-22(2)32-30(36)23(3)33(19-18-24-12-8-6-9-13-24)29(35)21-34(25-16-17-28(39-4)27(31)20-25)40(37,38)26-14-10-7-11-15-26/h6-17,20,22-23H,5,18-19,21H2,1-4H3,(H,32,36)/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide has a molecular weight of 586.15 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2R)-butan-2-yl]propanamide is sourced from PubChem (CID 125094608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).