N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C27H38ClN3O4S — CID 125099331

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-11-8-9-12-24(23)28)26(32)13-10-16-31(36(6,34)35)25-17-19(2)14-15-20(25)3/h8-9,11-12,14-15,17,21-22H,7,10,13,16,18H2,1-6H3,(H,29,33)/t21-,22+/m1/s1
InChIKeyTUDGLPQOLGPWTJ-YADHBBJMSA-N
MW536.14 g/mol
LogP4.84
Rot. Bonds12

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125099331) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID125099331
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-11-8-9-12-24(23)28)26(32)13-10-16-31(36(6,34)35)25-17-19(2)14-15-20(25)3/h8-9,11-12,14-15,17,21-22H,7,10,13,16,18H2,1-6H3,(H,29,33)/t21-,22+/m1/s1
InChIKeyTUDGLPQOLGPWTJ-YADHBBJMSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide with MolForge

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Related Compounds

N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 100596055
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125098694
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132735177
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 125093948
N-[(2-chlorophenyl)methyl]-N-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125062237
2-[(2-chlorophenyl)methyl-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132738422
N-[(4-bromophenyl)methyl]-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125111707
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100537318
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125094173
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125106476
N-benzyl-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125047184
N-benzyl-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100644739

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 125099331) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is TUDGLPQOLGPWTJ-YADHBBJMSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-7-21(4)29-27(33)22(5)30(18-23-11-8-9-12-24(23)28)26(32)13-10-16-31(36(6,34)35)25-17-19(2)14-15-20(25)3/h8-9,11-12,14-15,17,21-22H,7,10,13,16,18H2,1-6H3,(H,29,33)/t21-,22+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125099331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).