(2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C30H23Cl3N2O4 — CID 11455999

About (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

(2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 11455999) has the molecular formula C30H23Cl3N2O4 and a molecular weight of 581.88 g/mol. Its IUPAC name is (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 11455999
• Molecular Formula: C30H23Cl3N2O4
• Molecular Weight: 581.88 g/mol
• Exact Mass: 580.07
• IUPAC Name: (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: O=C(O)[C@@H](Oc1cccc(Cl)c1)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21
• InChI: InChI=1S/C30H23Cl3N2O4/c31-20-10-6-11-21(16-20)39-28(29(37)38)30(19-8-2-1-3-9-19)23-12-4-5-15-26(23)35(27(36)17-34-30)18-22-24(32)13-7-14-25(22)33/h1-16,28,34H,17-18H2,(H,37,38)/t28-,30+/m1/s1
• InChIKey: CSEUMOSCUZUMNY-DGPALRBDSA-N
• XLogP: 6.56
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.88
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The IUPAC name of (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 11455999) is (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

What is the SMILES notation for (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The canonical SMILES for (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is O=C(O)[C@@H](Oc1cccc(Cl)c1)[C@@]1(c2ccccc2)NCC(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc21.

What is the InChIKey of (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The InChIKey is CSEUMOSCUZUMNY-DGPALRBDSA-N. The full InChI is InChI=1S/C30H23Cl3N2O4/c31-20-10-6-11-21(16-20)39-28(29(37)38)30(19-8-2-1-3-9-19)23-12-4-5-15-26(23)35(27(36)17-34-30)18-22-24(32)13-7-14-25(22)33/h1-16,28,34H,17-18H2,(H,37,38)/t28-,30+/m1/s1.

What are the key properties of (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

(2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 581.88 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 11455999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).