(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide

C25H34N4O6S — CID 125079998

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C25H34N4O6S/c1-6-19(4)26-25(31)23(7-2)27(16-20-11-8-10-18(3)14-20)24(30)17-28(36(5,34)35)21-12-9-13-22(15-21)29(32)33/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,26,31)/t19-,23+/m1/s1
InChIKeyGTDOEOSTGFNQSN-XXBNENTESA-N
MW518.64 g/mol
LogP3.39
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide (PubChem CID 125079998) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
PubChem CID125079998
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C25H34N4O6S/c1-6-19(4)26-25(31)23(7-2)27(16-20-11-8-10-18(3)14-20)24(30)17-28(36(5,34)35)21-12-9-13-22(15-21)29(32)33/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,26,31)/t19-,23+/m1/s1
InChIKeyGTDOEOSTGFNQSN-XXBNENTESA-N
XLogP3.39
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 125079997
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100536162
(2R)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668890
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669951
N-cyclopentyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 132623766
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125082337
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100669981
(2R)-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125076130
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100672037
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106838
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100670284
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132742539

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide (CID 125079998) is (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide?
The InChIKey is GTDOEOSTGFNQSN-XXBNENTESA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-6-19(4)26-25(31)23(7-2)27(16-20-11-8-10-18(3)14-20)24(30)17-28(36(5,34)35)21-12-9-13-22(15-21)29(32)33/h8-15,19,23H,6-7,16-17H2,1-5H3,(H,26,31)/t19-,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide has a molecular weight of 518.64 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125079998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).