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

C28H26Cl2IN3O4 — CID 11952783

IUPAC5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESC[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2IN3O4/c1-16(21-11-9-19(30)14-23(21)32)34-26(17-5-7-18(29)8-6-17)28(38)33(13-3-2-4-25(35)36)24-12-10-20(31)15-22(24)27(34)37/h5-12,14-16,26H,2-4,13,32H2,1H3,(H,35,36)/t16-,26+/m1/s1
InChIKeySAGXSWWCECPDLO-DXPJPUQTSA-N
MW666.34 g/mol
LogP6.73
Rot. Bonds8

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

5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (PubChem CID 11952783) has the molecular formula C28H26Cl2IN3O4 and a molecular weight of 666.34 g/mol. Its IUPAC name is 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
PubChem CID11952783
Molecular FormulaC28H26Cl2IN3O4
Molecular Weight666.34 g/mol
Exact Mass665.03
IUPAC Name5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid
SMILESC[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H26Cl2IN3O4/c1-16(21-11-9-19(30)14-23(21)32)34-26(17-5-7-18(29)8-6-17)28(38)33(13-3-2-4-25(35)36)24-12-10-20(31)15-22(24)27(34)37/h5-12,14-16,26H,2-4,13,32H2,1H3,(H,35,36)/t16-,26+/m1/s1
InChIKeySAGXSWWCECPDLO-DXPJPUQTSA-N
XLogP6.73
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.34
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The IUPAC name of 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid (CID 11952783) is 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The canonical SMILES for 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is C[C@H](c1ccc(Cl)cc1N)N1C(=O)c2cc(I)ccc2N(CCCCC(=O)O)C(=O)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
The InChIKey is SAGXSWWCECPDLO-DXPJPUQTSA-N. The full InChI is InChI=1S/C28H26Cl2IN3O4/c1-16(21-11-9-19(30)14-23(21)32)34-26(17-5-7-18(29)8-6-17)28(38)33(13-3-2-4-25(35)36)24-12-10-20(31)15-22(24)27(34)37/h5-12,14-16,26H,2-4,13,32H2,1H3,(H,35,36)/t16-,26+/m1/s1.
What are the key properties of 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid?
5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid has a molecular weight of 666.34 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-[(1R)-1-(2-amino-4-chlorophenyl)ethyl]-3-(4-chlorophenyl)-7-iodo-2,5-dioxo-3H-1,4-benzodiazepin-1-yl]pentanoic acid is sourced from PubChem (CID 11952783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).