tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C38H45N3O6 — CID 18211328

About tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211328) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211328
• Molecular Formula: C38H45N3O6
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.33
• IUPAC Name: tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1
• InChI: InChI=1S/C38H45N3O6/c1-8-38(6,7)41(35(45)31(40-36(46)47-37(3,4)5)22-25-13-18-30(42)19-14-25)33(28-16-20-32(43)24(2)21-28)34(44)39-29-17-15-26-11-9-10-12-27(26)23-29/h9-21,23,31,33,42-43H,8,22H2,1-7H3,(H,39,44)(H,40,46)
• InChIKey: GHFOJHMXYMRSAP-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 128.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211328) is tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCC(C)(C)N(C(=O)C(Cc1ccc(O)cc1)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(O)c(C)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

The InChIKey is GHFOJHMXYMRSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-8-38(6,7)41(35(45)31(40-36(46)47-37(3,4)5)22-25-13-18-30(42)19-14-25)33(28-16-20-32(43)24(2)21-28)34(44)39-29-17-15-26-11-9-10-12-27(26)23-29/h9-21,23,31,33,42-43H,8,22H2,1-7H3,(H,39,44)(H,40,46).

What are the key properties of tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 639.79 g/mol, XLogP of 7.39, 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-[[1-(4-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(2-methylbutan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).