5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid

C29H25ClF3IN2O4 — CID 11952816

About 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid

5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid (PubChem CID 11952816) has the molecular formula C29H25ClF3IN2O4 and a molecular weight of 684.88 g/mol. Its IUPAC name is 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid
• PubChem CID: 11952816
• Molecular Formula: C29H25ClF3IN2O4
• Molecular Weight: 684.88 g/mol
• Exact Mass: 684.05
• IUPAC Name: 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid
• SMILES: C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H25ClF3IN2O4/c1-17(18-7-11-21(30)12-8-18)36-26(19-5-9-20(10-6-19)29(31,32)33)28(40)35(15-3-2-4-25(37)38)24-14-13-22(34)16-23(24)27(36)39/h5-14,16-17,26H,2-4,15H2,1H3,(H,37,38)/t17-,26+/m1/s1
• InChIKey: MZNOXHQFXHQCRQ-QUGAMOGWSA-N
• XLogP: 7.51
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.88
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid?

The IUPAC name of 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid (CID 11952816) is 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

What is the SMILES notation for 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid?

The canonical SMILES for 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid is C[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(C(F)(F)F)cc1.

What is the InChIKey of 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid?

The InChIKey is MZNOXHQFXHQCRQ-QUGAMOGWSA-N. The full InChI is InChI=1S/C29H25ClF3IN2O4/c1-17(18-7-11-21(30)12-8-18)36-26(19-5-9-20(10-6-19)29(31,32)33)28(40)35(15-3-2-4-25(37)38)24-14-13-22(34)16-23(24)27(36)39/h5-14,16-17,26H,2-4,15H2,1H3,(H,37,38)/t17-,26+/m1/s1.

What are the key properties of 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid?

5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid has a molecular weight of 684.88 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3-[4-(trifluoromethyl)phenyl]-3H-1,4-benzodiazepin-1-yl]pentanoic acid is sourced from PubChem (CID 11952816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).