tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C34H37N3O6 — CID 18067924

About tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18067924) has the molecular formula C34H37N3O6 and a molecular weight of 583.69 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18067924
• Molecular Formula: C34H37N3O6
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.27
• IUPAC Name: tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C34H37N3O6/c1-6-22-7-11-24(12-8-22)30(31(39)35-25-13-19-28(42-5)20-14-25)37(26-15-16-26)32(40)29(36-33(41)43-34(2,3)4)21-23-9-17-27(38)18-10-23/h1,7-14,17-20,26,29-30,38H,15-16,21H2,2-5H3,(H,35,39)(H,36,41)
• InChIKey: XQARPYVMEUEZGD-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18067924) is tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is C#Cc1ccc(C(C(=O)Nc2ccc(OC)cc2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CC2)cc1.

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

The InChIKey is XQARPYVMEUEZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O6/c1-6-22-7-11-24(12-8-22)30(31(39)35-25-13-19-28(42-5)20-14-25)37(26-15-16-26)32(40)29(36-33(41)43-34(2,3)4)21-23-9-17-27(38)18-10-23/h1,7-14,17-20,26,29-30,38H,15-16,21H2,2-5H3,(H,35,39)(H,36,41).

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

tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 583.69 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclopropyl-[1-(4-ethynylphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18067924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).