tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C25H39N3O6 — CID 18034826

About tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18034826) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18034826
• Molecular Formula: C25H39N3O6
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.28
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CCC1
• InChI: InChI=1S/C25H39N3O6/c1-6-9-16(2)26-22(31)21(17-10-7-13-19(30)14-17)28(18-11-8-12-18)23(32)20(15-29)27-24(33)34-25(3,4)5/h7,10,13-14,16,18,20-21,29-30H,6,8-9,11-12,15H2,1-5H3,(H,26,31)(H,27,33)
• InChIKey: RBEKNDGHOUIKOG-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18034826) is tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(O)c1)N(C(=O)C(CO)NC(=O)OC(C)(C)C)C1CCC1.

What is the InChIKey of tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is RBEKNDGHOUIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-6-9-16(2)26-22(31)21(17-10-7-13-19(30)14-17)28(18-11-8-12-18)23(32)20(15-29)27-24(33)34-25(3,4)5/h7,10,13-14,16,18,20-21,29-30H,6,8-9,11-12,15H2,1-5H3,(H,26,31)(H,27,33).

What are the key properties of tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 477.60 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18034826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).