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

C28H25Cl2IN2O4 — CID 11952815

IUPAC5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl2IN2O4/c1-17(18-5-9-20(29)10-6-18)33-26(19-7-11-21(30)12-8-19)28(37)32(15-3-2-4-25(34)35)24-14-13-22(31)16-23(24)27(33)36/h5-14,16-17,26H,2-4,15H2,1H3,(H,34,35)/t17-,26+/m1/s1
InChIKeyVLOPNYYNACVDTC-QUGAMOGWSA-N
MW651.33 g/mol
LogP7.14
Rot. Bonds8

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

5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (PubChem CID 11952815) has the molecular formula C28H25Cl2IN2O4 and a molecular weight of 651.33 g/mol. Its IUPAC name is 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
PubChem CID11952815
Molecular FormulaC28H25Cl2IN2O4
Molecular Weight651.33 g/mol
Exact Mass650.02
IUPAC Name5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESC[C@H](c1ccc(Cl)cc1)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H25Cl2IN2O4/c1-17(18-5-9-20(29)10-6-18)33-26(19-7-11-21(30)12-8-19)28(37)32(15-3-2-4-25(34)35)24-14-13-22(31)16-23(24)27(33)36/h5-14,16-17,26H,2-4,15H2,1H3,(H,34,35)/t17-,26+/m1/s1
InChIKeyVLOPNYYNACVDTC-QUGAMOGWSA-N
XLogP7.14
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.33
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The IUPAC name of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (CID 11952815) is 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-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(Cl)cc1.
What is the InChIKey of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The InChIKey is VLOPNYYNACVDTC-QUGAMOGWSA-N. The full InChI is InChI=1S/C28H25Cl2IN2O4/c1-17(18-5-9-20(29)10-6-18)33-26(19-7-11-21(30)12-8-19)28(37)32(15-3-2-4-25(34)35)24-14-13-22(31)16-23(24)27(33)36/h5-14,16-17,26H,2-4,15H2,1H3,(H,34,35)/t17-,26+/m1/s1.
What are the key properties of 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid has a molecular weight of 651.33 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-(4-chlorophenyl)-4-[(1R)-1-(4-chlorophenyl)ethyl]-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is sourced from PubChem (CID 11952815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).