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

C41H51N3O5 — CID 18211853

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

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 18211853) has the molecular formula C41H51N3O5 and a molecular weight of 665.88 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 18211853
• Molecular Formula: C41H51N3O5
• Molecular Weight: 665.88 g/mol
• Exact Mass: 665.38
• IUPAC Name: tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
• SMILES: Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1C
• InChI: InChI=1S/C41H51N3O5/c1-26(2)13-15-29(5)44(39(47)36(43-40(48)49-41(6,7)8)24-30-16-21-35(45)22-17-30)37(33-18-14-27(3)28(4)23-33)38(46)42-34-20-19-31-11-9-10-12-32(31)25-34/h9-12,14,16-23,25-26,29,36-37,45H,13,15,24H2,1-8H3,(H,42,46)(H,43,48)
• InChIKey: GKWHAWSJNDEPLY-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.88
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 18211853) is tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is Cc1ccc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(Cc2ccc(O)cc2)NC(=O)OC(C)(C)C)C(C)CCC(C)C)cc1C.

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

The InChIKey is GKWHAWSJNDEPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N3O5/c1-26(2)13-15-29(5)44(39(47)36(43-40(48)49-41(6,7)8)24-30-16-21-35(45)22-17-30)37(33-18-14-27(3)28(4)23-33)38(46)42-34-20-19-31-11-9-10-12-32(31)25-34/h9-12,14,16-23,25-26,29,36-37,45H,13,15,24H2,1-8H3,(H,42,46)(H,43,48).

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

tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 665.88 g/mol, XLogP of 8.63, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-(5-methylhexan-2-yl)amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18211853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).