(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

C29H43N3O5S — CID 125096163

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-8-23(5)30-29(34)26(9-2)31(20-24-12-10-13-25(19-24)37-6)28(33)14-11-17-32(38(7,35)36)27-18-21(3)15-16-22(27)4/h10,12-13,15-16,18-19,23,26H,8-9,11,14,17,20H2,1-7H3,(H,30,34)/t23-,26+/m1/s1
InChIKeyQLKTVBMOEKXMFN-BVAGGSTKSA-N
MW545.75 g/mol
LogP4.58
Rot. Bonds14

About (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125096163) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
PubChem CID125096163
Molecular FormulaC29H43N3O5S
Molecular Weight545.75 g/mol
Exact Mass545.29
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-8-23(5)30-29(34)26(9-2)31(20-24-12-10-13-25(19-24)37-6)28(33)14-11-17-32(38(7,35)36)27-18-21(3)15-16-22(27)4/h10,12-13,15-16,18-19,23,26H,8-9,11,14,17,20H2,1-7H3,(H,30,34)/t23-,26+/m1/s1
InChIKeyQLKTVBMOEKXMFN-BVAGGSTKSA-N
XLogP4.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125110719
(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500566
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[4-(4-methyl-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132733982
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549106
N-butan-2-yl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132737385
(2S)-2-[(3-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100501828
N-butan-2-yl-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132739029
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 100607883
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132678405
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125106739
2-[(3-methoxyphenyl)methyl-[4-(3-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132730319
(2S)-2-[benzyl-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125105484

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide (CID 125096163) is (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(OC)c1)C(=O)CCCN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is QLKTVBMOEKXMFN-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-8-23(5)30-29(34)26(9-2)31(20-24-12-10-13-25(19-24)37-6)28(33)14-11-17-32(38(7,35)36)27-18-21(3)15-16-22(27)4/h10,12-13,15-16,18-19,23,26H,8-9,11,14,17,20H2,1-7H3,(H,30,34)/t23-,26+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 545.75 g/mol, XLogP of 4.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125096163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).