(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide

C24H31BrN4O7S — CID 100576292

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H31BrN4O7S/c1-5-6-13-26-24(31)17(2)27(15-18-7-9-19(25)10-8-18)23(30)16-28(37(4,34)35)21-14-20(29(32)33)11-12-22(21)36-3/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,26,31)/t17-/m0/s1
InChIKeyIOEFBQNBCQGGDK-KRWDZBQOSA-N
MW599.50 g/mol
LogP3.47
Rot. Bonds13

About (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100576292) has the molecular formula C24H31BrN4O7S and a molecular weight of 599.50 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide
PubChem CID100576292
Molecular FormulaC24H31BrN4O7S
Molecular Weight599.50 g/mol
Exact Mass598.11
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H31BrN4O7S/c1-5-6-13-26-24(31)17(2)27(15-18-7-9-19(25)10-8-18)23(30)16-28(37(4,34)35)21-14-20(29(32)33)11-12-22(21)36-3/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,26,31)/t17-/m0/s1
InChIKeyIOEFBQNBCQGGDK-KRWDZBQOSA-N
XLogP3.47
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125102169
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100676758
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146295
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196364
2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylpropanamide
CID 132678806
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055159
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682926
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132679540
(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 100565090
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100571786
N-butyl-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133258187
N-butyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132734826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide (CID 100576292) is (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is IOEFBQNBCQGGDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31BrN4O7S/c1-5-6-13-26-24(31)17(2)27(15-18-7-9-19(25)10-8-18)23(30)16-28(37(4,34)35)21-14-20(29(32)33)11-12-22(21)36-3/h7-12,14,17H,5-6,13,15-16H2,1-4H3,(H,26,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 599.50 g/mol, XLogP of 3.47, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100576292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).