[4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

C32H35IN3O7P — CID 172875009

About [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

[4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (PubChem CID 172875009) has the molecular formula C32H35IN3O7P and a molecular weight of 731.52 g/mol. Its IUPAC name is [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
• PubChem CID: 172875009
• Molecular Formula: C32H35IN3O7P
• Molecular Weight: 731.52 g/mol
• Exact Mass: 731.13
• IUPAC Name: [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
• SMILES: CC(C)(C)C(NC(=O)C=Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCCC1C(=O)N(c1ccccc1)c1ccc(I)cc1
• InChI: InChI=1S/C32H35IN3O7P/c1-32(2,3)29(34-28(37)20-13-22-11-18-26(19-12-22)43-44(40,41)42)31(39)35-21-7-10-27(35)30(38)36(24-8-5-4-6-9-24)25-16-14-23(33)15-17-25/h4-6,8-9,11-20,27,29H,7,10,21H2,1-3H3,(H,34,37)(H2,40,41,42)
• InChIKey: BKWLAOMTDOHPQG-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.52
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (CID 172875009) is [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is CC(C)(C)C(NC(=O)C=Cc1ccc(OP(=O)(O)O)cc1)C(=O)N1CCCC1C(=O)N(c1ccccc1)c1ccc(I)cc1.

What is the InChIKey of [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

The InChIKey is BKWLAOMTDOHPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35IN3O7P/c1-32(2,3)29(34-28(37)20-13-22-11-18-26(19-12-22)43-44(40,41)42)31(39)35-21-7-10-27(35)30(38)36(24-8-5-4-6-9-24)25-16-14-23(33)15-17-25/h4-6,8-9,11-20,27,29H,7,10,21H2,1-3H3,(H,34,37)(H2,40,41,42).

What are the key properties of [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

[4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate has a molecular weight of 731.52 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[1-[2-[(4-iodophenyl)-phenylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 172875009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).