(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C28H40ClN3O5S — CID 100706924

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O5S/c1-6-21(4)30-28(34)24(7-2)31(20-22-15-17-23(29)18-16-22)27(33)14-11-19-32(38(5,35)36)25-12-9-10-13-26(25)37-8-3/h9-10,12-13,15-18,21,24H,6-8,11,14,19-20H2,1-5H3,(H,30,34)/t21-,24-/m0/s1
InChIKeyKVCUTBZEUIXBOS-URXFXBBRSA-N
MW566.16 g/mol
LogP5.01
Rot. Bonds15

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 100706924) has the molecular formula C28H40ClN3O5S and a molecular weight of 566.16 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID100706924
Molecular FormulaC28H40ClN3O5S
Molecular Weight566.16 g/mol
Exact Mass565.24
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O
InChIInChI=1S/C28H40ClN3O5S/c1-6-21(4)30-28(34)24(7-2)31(20-22-15-17-23(29)18-16-22)27(33)14-11-19-32(38(5,35)36)25-12-9-10-13-26(25)37-8-3/h9-10,12-13,15-18,21,24H,6-8,11,14,19-20H2,1-5H3,(H,30,34)/t21-,24-/m0/s1
InChIKeyKVCUTBZEUIXBOS-URXFXBBRSA-N
XLogP5.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.16
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100651820
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078373
(2R)-N-[(2S)-butan-2-yl]-2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125078375
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132736149
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125073227
N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 125108169
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
2-[benzyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132682624
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
2-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132684884
(2S)-N-[(2S)-butan-2-yl]-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125082406
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125093415

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 100706924) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCOc1ccccc1N(CCCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](CC)C(=O)N[C@@H](C)CC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is KVCUTBZEUIXBOS-URXFXBBRSA-N. The full InChI is InChI=1S/C28H40ClN3O5S/c1-6-21(4)30-28(34)24(7-2)31(20-22-15-17-23(29)18-16-22)27(33)14-11-19-32(38(5,35)36)25-12-9-10-13-26(25)37-8-3/h9-10,12-13,15-18,21,24H,6-8,11,14,19-20H2,1-5H3,(H,30,34)/t21-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 566.16 g/mol, XLogP of 5.01, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(2-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 100706924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).