tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

C28H31N5O4 — CID 177092943

About tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate

tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (PubChem CID 177092943) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• PubChem CID: 177092943
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate
• SMILES: CONCC#Cc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3-c3ccc(OC)cc32)cc1
• InChI: InChI=1S/C28H31N5O4/c1-18-31-32-27-23(17-25(34)37-28(2,3)4)30-26(22-16-21(35-5)13-14-24(22)33(18)27)20-11-9-19(10-12-20)8-7-15-29-36-6/h9-14,16,23,29H,15,17H2,1-6H3/t23-/m0/s1
• InChIKey: ZBUYOXQBXLYRSF-QHCPKHFHSA-N
• XLogP: 3.71
• TPSA: 99.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate (CID 177092943) is tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is CONCC#Cc1ccc(C2=N[C@@H](CC(=O)OC(C)(C)C)c3nnc(C)n3-c3ccc(OC)cc32)cc1.

What is the InChIKey of tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

The InChIKey is ZBUYOXQBXLYRSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-18-31-32-27-23(17-25(34)37-28(2,3)4)30-26(22-16-21(35-5)13-14-24(22)33(18)27)20-11-9-19(10-12-20)8-7-15-29-36-6/h9-14,16,23,29H,15,17H2,1-6H3/t23-/m0/s1.

What are the key properties of tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate?

tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate has a molecular weight of 501.59 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4S)-8-methoxy-6-[4-[3-(methoxyamino)prop-1-ynyl]phenyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetate is sourced from PubChem (CID 177092943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).