(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C25H34ClN3O5S — CID 100527028

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-11-9-8-10-17(20)2)24(30)16-29(35(6,32)33)22-14-21(26)12-13-23(22)34-5/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)/t18-,19-/m1/s1
InChIKeyPEEBYLCJESOJDQ-RTBURBONSA-N
MW524.08 g/mol
LogP3.76
Rot. Bonds11

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 100527028) has the molecular formula C25H34ClN3O5S and a molecular weight of 524.08 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID100527028
Molecular FormulaC25H34ClN3O5S
Molecular Weight524.08 g/mol
Exact Mass523.19
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-11-9-8-10-17(20)2)24(30)16-29(35(6,32)33)22-14-21(26)12-13-23(22)34-5/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)/t18-,19-/m1/s1
InChIKeyPEEBYLCJESOJDQ-RTBURBONSA-N
XLogP3.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.08
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658444
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100525516
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097476
(2R)-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125077185
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132732217
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526918
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614111
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125075846
N-butan-2-yl-2-[(2,4-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132744514
(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100553039
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125102981
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125089246

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 100527028) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(Cl)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is PEEBYLCJESOJDQ-RTBURBONSA-N. The full InChI is InChI=1S/C25H34ClN3O5S/c1-7-18(3)27-25(31)19(4)28(15-20-11-9-8-10-17(20)2)24(30)16-29(35(6,32)33)22-14-21(26)12-13-23(22)34-5/h8-14,18-19H,7,15-16H2,1-6H3,(H,27,31)/t18-,19-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 524.08 g/mol, XLogP of 3.76, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100527028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).