tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate

C32H39ClN6O6 — CID 162526526

About tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 162526526) has the molecular formula C32H39ClN6O6 and a molecular weight of 639.15 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 162526526
• Molecular Formula: C32H39ClN6O6
• Molecular Weight: 639.15 g/mol
• Exact Mass: 638.26
• IUPAC Name: tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate
• SMILES: C=C(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C32H39ClN6O6/c1-20(30(40)34-13-15-43-17-18-44-16-14-35-31(41)45-32(3,4)5)27-29-38-37-21(2)39(29)26-12-11-24(42-6)19-25(26)28(36-27)22-7-9-23(33)10-8-22/h7-12,19,27H,1,13-18H2,2-6H3,(H,34,40)(H,35,41)/t27-/m0/s1
• InChIKey: JVAHYFSZGOYLTD-MHZLTWQESA-N
• XLogP: 4.36
• TPSA: 138.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.15
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate (CID 162526526) is tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate is C=C(C(=O)NCCOCCOCCNC(=O)OC(C)(C)C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21.

What is the InChIKey of tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is JVAHYFSZGOYLTD-MHZLTWQESA-N. The full InChI is InChI=1S/C32H39ClN6O6/c1-20(30(40)34-13-15-43-17-18-44-16-14-35-31(41)45-32(3,4)5)27-29-38-37-21(2)39(29)26-12-11-24(42-6)19-25(26)28(36-27)22-7-9-23(33)10-8-22/h7-12,19,27H,1,13-18H2,2-6H3,(H,34,40)(H,35,41)/t27-/m0/s1.

What are the key properties of tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 639.15 g/mol, XLogP of 4.36, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]prop-2-enoylamino]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162526526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).