(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

C27H38ClN3O4S — CID 100556220

IUPAC(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-6-16-29-27(33)24(7-2)30(19-22-12-8-11-20(3)18-22)26(32)15-10-17-31(36(5,34)35)25-14-9-13-23(28)21(25)4/h8-9,11-14,18,24H,6-7,10,15-17,19H2,1-5H3,(H,29,33)/t24-/m0/s1
InChIKeyUQWSMMJQEJJYNZ-DEOSSOPVSA-N
MW536.14 g/mol
LogP4.84
Rot. Bonds13

About (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide

(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 100556220) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
PubChem CID100556220
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC Name(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-6-16-29-27(33)24(7-2)30(19-22-12-8-11-20(3)18-22)26(32)15-10-17-31(36(5,34)35)25-14-9-13-23(28)21(25)4/h8-9,11-14,18,24H,6-7,10,15-17,19H2,1-5H3,(H,29,33)/t24-/m0/s1
InChIKeyUQWSMMJQEJJYNZ-DEOSSOPVSA-N
XLogP4.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
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 (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide with MolForge

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Related Compounds

(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100595781
2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132681123
(2R)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(2-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100570148
N-[(2R)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 100597710
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 132632702
2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680768
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742391
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125094151
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3,4-dichlorophenyl)methyl]-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]butanamide
CID 133256176
4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]butanamide
CID 100681931
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677924
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739534

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide (CID 100556220) is (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(Cl)c1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
The InChIKey is UQWSMMJQEJJYNZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-6-16-29-27(33)24(7-2)30(19-22-12-8-11-20(3)18-22)26(32)15-10-17-31(36(5,34)35)25-14-9-13-23(28)21(25)4/h8-9,11-14,18,24H,6-7,10,15-17,19H2,1-5H3,(H,29,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide?
(2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 536.14 g/mol, XLogP of 4.84, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100556220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).