tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate

C27H30N6O6 — CID 11949884

About tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate (PubChem CID 11949884) has the molecular formula C27H30N6O6 and a molecular weight of 534.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
• PubChem CID: 11949884
• Molecular Formula: C27H30N6O6
• Molecular Weight: 534.57 g/mol
• Exact Mass: 534.22
• IUPAC Name: tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
• SMILES: C[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)CN(C)C(=O)OC(C)(C)C)c3c2)c(=O)c1=O)c1cccc(O)c1
• InChI: InChI=1S/C27H30N6O6/c1-14(15-7-6-8-17(34)11-15)28-21-22(24(37)23(21)36)29-16-9-10-19-18(12-16)25(32-31-19)30-20(35)13-33(5)26(38)39-27(2,3)4/h6-12,14,28-29,34H,13H2,1-5H3,(H2,30,31,32,35)/t14-/m1/s1
• InChIKey: KPDTZODHKLKZAH-CQSZACIVSA-N
• XLogP: 3.59
• TPSA: 165.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.57
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate (CID 11949884) is tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate is C[C@@H](Nc1c(Nc2ccc3[nH]nc(NC(=O)CN(C)C(=O)OC(C)(C)C)c3c2)c(=O)c1=O)c1cccc(O)c1.

What is the InChIKey of tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

The InChIKey is KPDTZODHKLKZAH-CQSZACIVSA-N. The full InChI is InChI=1S/C27H30N6O6/c1-14(15-7-6-8-17(34)11-15)28-21-22(24(37)23(21)36)29-16-9-10-19-18(12-16)25(32-31-19)30-20(35)13-33(5)26(38)39-27(2,3)4/h6-12,14,28-29,34H,13H2,1-5H3,(H2,30,31,32,35)/t14-/m1/s1.

What are the key properties of tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate?

tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 534.57 g/mol, XLogP of 3.59, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 11949884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).