tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C27H34N4O6 — CID 18050730

About tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050730) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050730
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C27H34N4O6/c1-16-9-5-7-11-19(16)29-24(34)23(18-10-6-8-12-21(18)32)31(17-13-14-17)25(35)20(15-22(28)33)30-26(36)37-27(2,3)4/h5-12,17,20,23,32H,13-15H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36)
• InChIKey: QVSJKICETINRQW-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050730) is tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is Cc1ccccc1NC(=O)C(c1ccccc1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1.

What is the InChIKey of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is QVSJKICETINRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-16-9-5-7-11-19(16)29-24(34)23(18-10-6-8-12-21(18)32)31(17-13-14-17)25(35)20(15-22(28)33)30-26(36)37-27(2,3)4/h5-12,17,20,23,32H,13-15H2,1-4H3,(H2,28,33)(H,29,34)(H,30,36).

What are the key properties of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 510.59 g/mol, XLogP of 3.14, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxyphenyl)-2-(2-methylanilino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).