(E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid

C37H41N3O5 — CID 22955979

About (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid (PubChem CID 22955979) has the molecular formula C37H41N3O5 and a molecular weight of 607.75 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
• PubChem CID: 22955979
• Molecular Formula: C37H41N3O5
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.30
• IUPAC Name: (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid
• SMILES: CC(C)(C)C(NC(=O)/C=C/c1ccc(/C=C/C(=O)O)cc1)C(=O)N1CCCC1C(=O)N(Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C37H41N3O5/c1-37(2,3)34(38-32(41)22-20-27-16-18-28(19-17-27)21-23-33(42)43)36(45)40-24-10-15-31(40)35(44)39(25-29-11-6-4-7-12-29)26-30-13-8-5-9-14-30/h4-9,11-14,16-23,31,34H,10,15,24-26H2,1-3H3,(H,38,41)(H,42,43)/b22-20+,23-21+
• InChIKey: INRVHJBBJFABMX-DQPVQCHKSA-N
• XLogP: 5.55
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid (CID 22955979) is (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid is CC(C)(C)C(NC(=O)/C=C/c1ccc(/C=C/C(=O)O)cc1)C(=O)N1CCCC1C(=O)N(Cc1ccccc1)Cc1ccccc1.

What is the InChIKey of (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?

The InChIKey is INRVHJBBJFABMX-DQPVQCHKSA-N. The full InChI is InChI=1S/C37H41N3O5/c1-37(2,3)34(38-32(41)22-20-27-16-18-28(19-17-27)21-23-33(42)43)36(45)40-24-10-15-31(40)35(44)39(25-29-11-6-4-7-12-29)26-30-13-8-5-9-14-30/h4-9,11-14,16-23,31,34H,10,15,24-26H2,1-3H3,(H,38,41)(H,42,43)/b22-20+,23-21+.

What are the key properties of (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid has a molecular weight of 607.75 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(E)-3-[[1-[2-(dibenzylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22955979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).