2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid

C29H25Cl2N5O4 — CID 157035829

IUPAC2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
SMILESO=C(NCC(NC(=O)c1c(Cl)ccc(-n2cc(-c3ccccc3)cn2)c1Cl)C(=O)O)NC1CCc2ccccc21
InChIInChI=1S/C29H25Cl2N5O4/c30-21-11-13-24(36-16-19(14-33-36)17-6-2-1-3-7-17)26(31)25(21)27(37)34-23(28(38)39)15-32-29(40)35-22-12-10-18-8-4-5-9-20(18)22/h1-9,11,13-14,16,22-23H,10,12,15H2,(H,34,37)(H,38,39)(H2,32,35,40)
InChIKeyTXMWBZNDEPZGAR-UHFFFAOYSA-N
MW578.46 g/mol
LogP5.02
Rot. Bonds8

About 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid

2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid (PubChem CID 157035829) has the molecular formula C29H25Cl2N5O4 and a molecular weight of 578.46 g/mol. Its IUPAC name is 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
PubChem CID157035829
Molecular FormulaC29H25Cl2N5O4
Molecular Weight578.46 g/mol
Exact Mass577.13
IUPAC Name2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
SMILESO=C(NCC(NC(=O)c1c(Cl)ccc(-n2cc(-c3ccccc3)cn2)c1Cl)C(=O)O)NC1CCc2ccccc21
InChIInChI=1S/C29H25Cl2N5O4/c30-21-11-13-24(36-16-19(14-33-36)17-6-2-1-3-7-17)26(31)25(21)27(37)34-23(28(38)39)15-32-29(40)35-22-12-10-18-8-4-5-9-20(18)22/h1-9,11,13-14,16,22-23H,10,12,15H2,(H,34,37)(H,38,39)(H2,32,35,40)
InChIKeyTXMWBZNDEPZGAR-UHFFFAOYSA-N
XLogP5.02
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2,6-dichloro-4-(phenylmethoxymethyl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 166506972
(2S)-2-[[2,6-dichloro-3-[[2-(3-methylphenyl)acetyl]amino]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035531
(2S)-2-[[3-[[2-(2-amino-4-pyridinyl)acetyl]amino]-2,6-dichlorobenzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 157035647
(2S)-2-[[2,6-dichloro-4-(3-phenylpyrrolidin-1-yl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 157035689
2-[[2,6-dichloro-4-[(3-chlorophenyl)methyl-methylcarbamoyl]benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 170162140
3-amino-2,6-dichloro-N-[2-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]ethyl]benzamide
CID 167266234
(2S)-2-amino-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid
CID 70945803
(2S)-2-[[2,6-dichloro-3-(quinazolin-2-ylamino)benzoyl]amino]-3-[1-[(1R)-2,3-dihydro-1H-inden-1-yl]ethylcarbamoylamino]propanoic acid
CID 166818117
bicyclo[2.2.0]hexa-1,3,5-triene;2-[(2,6-dichlorobenzoyl)-ethoxyamino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoic acid
CID 175427107
(2S)-4-[2,6-dichloro-4-(4-phenylimidazol-1-yl)phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167660413
benzyl (2S)-2-[(2-benzyl-5,7-dichloro-1-oxo-3,4-dihydroisoquinoline-6-carbonyl)amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 166506979
benzyl 2-[[2,6-dichloro-4-(3-phenylazetidine-1-carbonyl)benzoyl]amino]-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]propanoate
CID 167265945

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid (CID 157035829) is 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid is O=C(NCC(NC(=O)c1c(Cl)ccc(-n2cc(-c3ccccc3)cn2)c1Cl)C(=O)O)NC1CCc2ccccc21.
What is the InChIKey of 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
The InChIKey is TXMWBZNDEPZGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N5O4/c30-21-11-13-24(36-16-19(14-33-36)17-6-2-1-3-7-17)26(31)25(21)27(37)34-23(28(38)39)15-32-29(40)35-22-12-10-18-8-4-5-9-20(18)22/h1-9,11,13-14,16,22-23H,10,12,15H2,(H,34,37)(H,38,39)(H2,32,35,40).
What are the key properties of 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid?
2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid has a molecular weight of 578.46 g/mol, XLogP of 5.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-3-(4-phenylpyrazol-1-yl)benzoyl]amino]-3-(2,3-dihydro-1H-inden-1-ylcarbamoylamino)propanoic acid is sourced from PubChem (CID 157035829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).