2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide

C31H31ClN6O5 — CID 90365231

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide (PubChem CID 90365231) has the molecular formula C31H31ClN6O5 and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide
• PubChem CID: 90365231
• Molecular Formula: C31H31ClN6O5
• Molecular Weight: 603.08 g/mol
• Exact Mass: 602.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1ccc(CO)c(O)c1)c1nnc(C)n1-2
• InChI: InChI=1S/C31H31ClN6O5/c1-18-36-37-31-25(15-28(41)34-16-29(42)33-12-11-19-3-4-21(17-39)27(40)13-19)35-30(20-5-7-22(32)8-6-20)24-14-23(43-2)9-10-26(24)38(18)31/h3-10,13-14,25,39-40H,11-12,15-17H2,1-2H3,(H,33,42)(H,34,41)/t25-/m0/s1
• InChIKey: TZTXGTJRJOCSSI-VWLOTQADSA-N
• XLogP: 3.19
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.08
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide (CID 90365231) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1ccc(CO)c(O)c1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide?

The InChIKey is TZTXGTJRJOCSSI-VWLOTQADSA-N. The full InChI is InChI=1S/C31H31ClN6O5/c1-18-36-37-31-25(15-28(41)34-16-29(42)33-12-11-19-3-4-21(17-39)27(40)13-19)35-30(20-5-7-22(32)8-6-20)24-14-23(43-2)9-10-26(24)38(18)31/h3-10,13-14,25,39-40H,11-12,15-17H2,1-2H3,(H,33,42)(H,34,41)/t25-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide has a molecular weight of 603.08 g/mol, XLogP of 3.19, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 90365231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).