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

C24H32N4O6S — CID 100536162

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H32N4O6S/c1-6-18(3)25-24(30)19(4)26(15-20-10-7-9-17(2)13-20)23(29)16-27(35(5,33)34)21-11-8-12-22(14-21)28(31)32/h7-14,18-19H,6,15-16H2,1-5H3,(H,25,30)/t18-,19+/m0/s1
InChIKeyGSVBMJVYZDLWOA-RBUKOAKNSA-N
MW504.61 g/mol
LogP3.00
Rot. Bonds11

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

(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (PubChem CID 100536162) has the molecular formula C24H32N4O6S and a molecular weight of 504.61 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
PubChem CID100536162
Molecular FormulaC24H32N4O6S
Molecular Weight504.61 g/mol
Exact Mass504.20
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C24H32N4O6S/c1-6-18(3)25-24(30)19(4)26(15-20-10-7-9-17(2)13-20)23(29)16-27(35(5,33)34)21-11-8-12-22(14-21)28(31)32/h7-14,18-19H,6,15-16H2,1-5H3,(H,25,30)/t18-,19+/m0/s1
InChIKeyGSVBMJVYZDLWOA-RBUKOAKNSA-N
XLogP3.00
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 53.00
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-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 125079998
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]butanamide
CID 125079997
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112168
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 125112681
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132742539
(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-[[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100537392
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226581
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132735757
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535159
N-butan-2-yl-2-[(2,6-dichlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 132740774
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125107941

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (CID 100536162) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1cccc(C)c1)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The InChIKey is GSVBMJVYZDLWOA-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H32N4O6S/c1-6-18(3)25-24(30)19(4)26(15-20-10-7-9-17(2)13-20)23(29)16-27(35(5,33)34)21-11-8-12-22(14-21)28(31)32/h7-14,18-19H,6,15-16H2,1-5H3,(H,25,30)/t18-,19+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide has a molecular weight of 504.61 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 100536162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).