(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C24H31Cl2N3O4S — CID 125094384

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-6-17(3)27-24(31)18(4)28(14-19-11-8-7-10-16(19)2)22(30)15-29(34(5,32)33)21-13-9-12-20(25)23(21)26/h7-13,17-18H,6,14-15H2,1-5H3,(H,27,31)/t17-,18+/m1/s1
InChIKeyOXOSFXPBUKOUSH-MSOLQXFVSA-N
MW528.50 g/mol
LogP4.40
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 125094384) has the molecular formula C24H31Cl2N3O4S and a molecular weight of 528.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID125094384
Molecular FormulaC24H31Cl2N3O4S
Molecular Weight528.50 g/mol
Exact Mass527.14
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O
InChIInChI=1S/C24H31Cl2N3O4S/c1-6-17(3)27-24(31)18(4)28(14-19-11-8-7-10-16(19)2)22(30)15-29(34(5,32)33)21-13-9-12-20(25)23(21)26/h7-13,17-18H,6,14-15H2,1-5H3,(H,27,31)/t17-,18+/m1/s1
InChIKeyOXOSFXPBUKOUSH-MSOLQXFVSA-N
XLogP4.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125095769
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089246
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132682063
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,6-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553340
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 100552832
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125083291
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684354
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(2-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132727760
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]propanamide
CID 100578995
N-butan-2-yl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]propanamide
CID 132725764
N-butan-2-yl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132724355
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125092810

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 125094384) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1C)C(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is OXOSFXPBUKOUSH-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H31Cl2N3O4S/c1-6-17(3)27-24(31)18(4)28(14-19-11-8-7-10-16(19)2)22(30)15-29(34(5,32)33)21-13-9-12-20(25)23(21)26/h7-13,17-18H,6,14-15H2,1-5H3,(H,27,31)/t17-,18+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 528.50 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125094384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).