(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

C25H35N3O5S — CID 100645039

IUPAC(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-6-19(3)26-25(30)23(7-2)27(17-20-11-9-8-10-12-20)24(29)18-28(34(5,31)32)21-13-15-22(33-4)16-14-21/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,26,30)/t19-,23+/m0/s1
InChIKeyQDUJTPKSAWWYKW-WMZHIEFXSA-N
MW489.64 g/mol
LogP3.18
Rot. Bonds12

About (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide

(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 100645039) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
PubChem CID100645039
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O5S/c1-6-19(3)26-25(30)23(7-2)27(17-20-11-9-8-10-12-20)24(29)18-28(34(5,31)32)21-13-15-22(33-4)16-14-21/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,26,30)/t19-,23+/m0/s1
InChIKeyQDUJTPKSAWWYKW-WMZHIEFXSA-N
XLogP3.18
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132944082
(2S)-N-[(2S)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125098235
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125090277
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518340
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125098909
(2S)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125095467
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125081905
(2S)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100646467
N-butan-2-yl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132726518
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132735794
2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132742107
(2S)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 125078468

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide (CID 100645039) is (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccccc1)C(=O)CN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is QDUJTPKSAWWYKW-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-6-19(3)26-25(30)23(7-2)27(17-20-11-9-8-10-12-20)24(29)18-28(34(5,31)32)21-13-15-22(33-4)16-14-21/h8-16,19,23H,6-7,17-18H2,1-5H3,(H,26,30)/t19-,23+/m0/s1.
What are the key properties of (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide?
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 489.64 g/mol, XLogP of 3.18, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 100645039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).