tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C38H43N3O5 — CID 18069211

About tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18069211) has the molecular formula C38H43N3O5 and a molecular weight of 621.78 g/mol. Its IUPAC name is tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18069211
• Molecular Formula: C38H43N3O5
• Molecular Weight: 621.78 g/mol
• Exact Mass: 621.32
• IUPAC Name: tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(C)c(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)c1
• InChI: InChI=1S/C38H43N3O5/c1-24-13-14-25(2)32(21-24)34(35(43)39-29-18-17-27-9-6-7-10-28(27)23-29)41(30-11-8-12-30)36(44)33(40-37(45)46-38(3,4)5)22-26-15-19-31(42)20-16-26/h6-7,9-10,13-21,23,30,33-34,42H,8,11-12,22H2,1-5H3,(H,39,43)(H,40,45)
• InChIKey: XIESVSPKVKFHPI-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.78
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18069211) is tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1ccc(C)c(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C2CCC2)c1.

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

The InChIKey is XIESVSPKVKFHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O5/c1-24-13-14-25(2)32(21-24)34(35(43)39-29-18-17-27-9-6-7-10-28(27)23-29)41(30-11-8-12-30)36(44)33(40-37(45)46-38(3,4)5)22-26-15-19-31(42)20-16-26/h6-7,9-10,13-21,23,30,33-34,42H,8,11-12,22H2,1-5H3,(H,39,43)(H,40,45).

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

tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 621.78 g/mol, XLogP of 7.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[cyclobutyl-[1-(2,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18069211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).