2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid

C23H23ClN4O4 — CID 141314135

IUPAC2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)[nH]1)C(=O)O
InChIInChI=1S/C23H23ClN4O4/c1-13(2)20(22(30)31)28-21(29)19-12-11-17(26-19)14-7-9-15(10-8-14)25-23(32)27-18-6-4-3-5-16(18)24/h3-13,20,26H,1-2H3,(H,28,29)(H,30,31)(H2,25,27,32)
InChIKeyGFVWDGARLPXMFC-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.82
Rot. Bonds7

About 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid

2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 141314135) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
PubChem CID141314135
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)[nH]1)C(=O)O
InChIInChI=1S/C23H23ClN4O4/c1-13(2)20(22(30)31)28-21(29)19-12-11-17(26-19)14-7-9-15(10-8-14)25-23(32)27-18-6-4-3-5-16(18)24/h3-13,20,26H,1-2H3,(H,28,29)(H,30,31)(H2,25,27,32)
InChIKeyGFVWDGARLPXMFC-UHFFFAOYSA-N
XLogP4.82
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Analyze 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119170464
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52934366
(2S)-2-[[4-[4-[(3,5-dichlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 91555645
(2S)-2-[[4-[4-[(4-chlorophenyl)carbamoylamino]phenyl]benzoyl]amino]-3-methylbutanoic acid
CID 59150889
methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
2-[(2,3-dichlorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 3546923
2-[(2-chlorophenyl)carbamoylamino]propanoic acid
CID 3838662
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 61183462
(2S)-2-[[4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoic acid
CID 52933907
(2S)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61194258
(2R,3S)-2-[(2-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 51554188
N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 112760791

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid (CID 141314135) is 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccccc3Cl)cc2)[nH]1)C(=O)O.
What is the InChIKey of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is GFVWDGARLPXMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-13(2)20(22(30)31)28-21(29)19-12-11-17(26-19)14-7-9-15(10-8-14)25-23(32)27-18-6-4-3-5-16(18)24/h3-13,20,26H,1-2H3,(H,28,29)(H,30,31)(H2,25,27,32).
What are the key properties of 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 454.91 g/mol, XLogP of 4.82, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1H-pyrrole-2-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 141314135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).