3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid

C26H30N4O5 — CID 122181678

IUPAC3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid
SMILESCc1ccccc1NC(=O)N1CC=C(C(=O)NCc2ccc(NC(=O)CC(=O)O)cc2)[C@H]1C(C)C
InChIInChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)26(35)29-21-7-5-4-6-17(21)3)25(34)27-15-18-8-10-19(11-9-18)28-22(31)14-23(32)33/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,28,31)(H,29,35)(H,32,33)/t24-/m1/s1
InChIKeyQJWYTKOQCOXTNR-XMMPIXPASA-N
MW478.55 g/mol
LogP3.52
Rot. Bonds8

About 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid

3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid (PubChem CID 122181678) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid
PubChem CID122181678
Molecular FormulaC26H30N4O5
Molecular Weight478.55 g/mol
Exact Mass478.22
IUPAC Name3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid
SMILESCc1ccccc1NC(=O)N1CC=C(C(=O)NCc2ccc(NC(=O)CC(=O)O)cc2)[C@H]1C(C)C
InChIInChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)26(35)29-21-7-5-4-6-17(21)3)25(34)27-15-18-8-10-19(11-9-18)28-22(31)14-23(32)33/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,28,31)(H,29,35)(H,32,33)/t24-/m1/s1
InChIKeyQJWYTKOQCOXTNR-XMMPIXPASA-N
XLogP3.52
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid (CID 122181678) is 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid is Cc1ccccc1NC(=O)N1CC=C(C(=O)NCc2ccc(NC(=O)CC(=O)O)cc2)[C@H]1C(C)C.
What is the InChIKey of 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid?
The InChIKey is QJWYTKOQCOXTNR-XMMPIXPASA-N. The full InChI is InChI=1S/C26H30N4O5/c1-16(2)24-20(12-13-30(24)26(35)29-21-7-5-4-6-17(21)3)25(34)27-15-18-8-10-19(11-9-18)28-22(31)14-23(32)33/h4-12,16,24H,13-15H2,1-3H3,(H,27,34)(H,28,31)(H,29,35)(H,32,33)/t24-/m1/s1.
What are the key properties of 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid?
3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid has a molecular weight of 478.55 g/mol, XLogP of 3.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(2R)-1-[(2-methylphenyl)carbamoyl]-2-propan-2-yl-2,5-dihydropyrrole-3-carbonyl]amino]methyl]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 122181678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).