tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C34H34N4O6 — CID 18067336

About tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067336) has the molecular formula C34H34N4O6 and a molecular weight of 594.67 g/mol. Its IUPAC name is tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067336
• Molecular Formula: C34H34N4O6
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.25
• IUPAC Name: tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CC#N)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1
• InChI: InChI=1S/C34H34N4O6/c1-34(2,3)44-33(43)37-29(20-22-8-14-27(39)15-9-22)32(42)38(19-18-35)30(24-11-16-28(40)17-12-24)31(41)36-26-13-10-23-6-4-5-7-25(23)21-26/h4-17,21,29-30,39-40H,19-20H2,1-3H3,(H,36,41)(H,37,43)
• InChIKey: TUXBYJKJNNZIPL-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 151.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067336) is tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N(CC#N)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)cc1.

What is the InChIKey of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is TUXBYJKJNNZIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O6/c1-34(2,3)44-33(43)37-29(20-22-8-14-27(39)15-9-22)32(42)38(19-18-35)30(24-11-16-28(40)17-12-24)31(41)36-26-13-10-23-6-4-5-7-25(23)21-26/h4-17,21,29-30,39-40H,19-20H2,1-3H3,(H,36,41)(H,37,43).

What are the key properties of tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 594.67 g/mol, XLogP of 5.42, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).