(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

C29H43N3O4S — CID 100675591

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C29H43N3O4S/c1-8-23(5)30-29(34)26(9-2)31(20-25-15-10-13-21(3)19-25)28(33)17-12-18-32(37(7,35)36)27-16-11-14-22(4)24(27)6/h10-11,13-16,19,23,26H,8-9,12,17-18,20H2,1-7H3,(H,30,34)/t23-,26-/m1/s1
InChIKeyRFVBBKOHAXZSMJ-ZEQKJWHPSA-N
MW529.75 g/mol
LogP4.88
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 100675591) has the molecular formula C29H43N3O4S and a molecular weight of 529.75 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID100675591
Molecular FormulaC29H43N3O4S
Molecular Weight529.75 g/mol
Exact Mass529.30
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C29H43N3O4S/c1-8-23(5)30-29(34)26(9-2)31(20-25-15-10-13-21(3)19-25)28(33)17-12-18-32(37(7,35)36)27-16-11-14-22(4)24(27)6/h10-11,13-16,19,23,26H,8-9,12,17-18,20H2,1-7H3,(H,30,34)/t23-,26-/m1/s1
InChIKeyRFVBBKOHAXZSMJ-ZEQKJWHPSA-N
XLogP4.88
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.75
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227706
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132677924
N-butan-2-yl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132729679
(2S)-N-[(2R)-butan-2-yl]-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 125070747
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dichloro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 125087649
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125109417
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 133228722
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
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 100675721
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125068185
N-[(3-bromophenyl)methyl]-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)butanamide
CID 125111667
2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132682870

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide (CID 100675591) is (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is RFVBBKOHAXZSMJ-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H43N3O4S/c1-8-23(5)30-29(34)26(9-2)31(20-25-15-10-13-21(3)19-25)28(33)17-12-18-32(37(7,35)36)27-16-11-14-22(4)24(27)6/h10-11,13-16,19,23,26H,8-9,12,17-18,20H2,1-7H3,(H,30,34)/t23-,26-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 529.75 g/mol, XLogP of 4.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[4-(2,3-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 100675591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).