tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C33H40N4O6 — CID 18063526

About tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063526) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063526
• Molecular Formula: C33H40N4O6
• Molecular Weight: 588.71 g/mol
• Exact Mass: 588.29
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)ccc1O
• InChI: InChI=1S/C33H40N4O6/c1-20-18-23(13-16-27(20)38)29(30(40)35-24-14-12-21-8-5-6-9-22(21)19-24)37(25-10-7-11-25)31(41)26(15-17-28(34)39)36-32(42)43-33(2,3)4/h5-6,8-9,12-14,16,18-19,25-26,29,38H,7,10-11,15,17H2,1-4H3,(H2,34,39)(H,35,40)(H,36,42)
• InChIKey: DFVLKMAHVJMEAV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063526) is tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CCC2)ccc1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is DFVLKMAHVJMEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O6/c1-20-18-23(13-16-27(20)38)29(30(40)35-24-14-12-21-8-5-6-9-22(21)19-24)37(25-10-7-11-25)31(41)26(15-17-28(34)39)36-32(42)43-33(2,3)4/h5-6,8-9,12-14,16,18-19,25-26,29,38H,7,10-11,15,17H2,1-4H3,(H2,34,39)(H,35,40)(H,36,42).

What are the key properties of tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 588.71 g/mol, XLogP of 5.07, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyclobutyl-[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).