(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

C25H34N4O6S — CID 100537392

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34N4O6S/c1-7-19(4)26-25(31)20(5)27(15-21-10-8-9-17(2)13-21)24(30)16-28(36(6,34)35)23-14-22(29(32)33)12-11-18(23)3/h8-14,19-20H,7,15-16H2,1-6H3,(H,26,31)/t19-,20-/m1/s1
InChIKeyNVKDSCPKBNSHOM-WOJBJXKFSA-N
MW518.64 g/mol
LogP3.31
Rot. Bonds11

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (PubChem CID 100537392) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
PubChem CID100537392
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C25H34N4O6S/c1-7-19(4)26-25(31)20(5)27(15-21-10-8-9-17(2)13-21)24(30)16-28(36(6,34)35)23-14-22(29(32)33)12-11-18(23)3/h8-14,19-20H,7,15-16H2,1-6H3,(H,26,31)/t19-,20-/m1/s1
InChIKeyNVKDSCPKBNSHOM-WOJBJXKFSA-N
XLogP3.31
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.31
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-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125092996
(2R)-N-[(2R)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100605317
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100536162
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081157
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081156
(2R)-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125066567
(2S)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125097374
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125077832
(2R)-N-cyclohexyl-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125051221
2-[benzyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678529
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125108710
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682925

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide (CID 100537392) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
The InChIKey is NVKDSCPKBNSHOM-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-7-19(4)26-25(31)20(5)27(15-21-10-8-9-17(2)13-21)24(30)16-28(36(6,34)35)23-14-22(29(32)33)12-11-18(23)3/h8-14,19-20H,7,15-16H2,1-6H3,(H,26,31)/t19-,20-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide has a molecular weight of 518.64 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100537392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).