tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C26H40N4O6 — CID 18050891

About tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18050891) has the molecular formula C26H40N4O6 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18050891
• Molecular Formula: C26H40N4O6
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.29
• IUPAC Name: tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(C)c1O)N(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C1CC1
• InChI: InChI=1S/C26H40N4O6/c1-7-9-16(3)28-23(33)21(18-11-8-10-15(2)22(18)32)30(17-12-13-17)24(34)19(14-20(27)31)29-25(35)36-26(4,5)6/h8,10-11,16-17,19,21,32H,7,9,12-14H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35)
• InChIKey: QOADQXAGKWHBBR-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	2.81
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-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18050891) is tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(C)c1O)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-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is QOADQXAGKWHBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O6/c1-7-9-16(3)28-23(33)21(18-11-8-10-15(2)22(18)32)30(17-12-13-17)24(34)19(14-20(27)31)29-25(35)36-26(4,5)6/h8,10-11,16-17,19,21,32H,7,9,12-14H2,1-6H3,(H2,27,31)(H,28,33)(H,29,35).

What are the key properties of tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[cyclopropyl-[1-(2-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 504.63 g/mol, XLogP of 2.81, 11 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-hydroxy-3-methylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18050891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).