tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C35H45N3O4 — CID 18047146

About tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18047146) has the molecular formula C35H45N3O4 and a molecular weight of 571.76 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18047146
• Molecular Formula: C35H45N3O4
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.34
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C35H45N3O4/c1-8-10-20-38(33(40)30(21-24(3)4)37-34(41)42-35(5,6)7)31(28-17-13-14-25(9-2)22-28)32(39)36-29-19-18-26-15-11-12-16-27(26)23-29/h9,11-19,22-24,30-31H,2,8,10,20-21H2,1,3-7H3,(H,36,39)(H,37,41)
• InChIKey: CRZLRSYWWGCCCF-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18047146) is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCC)C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is CRZLRSYWWGCCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O4/c1-8-10-20-38(33(40)30(21-24(3)4)37-34(41)42-35(5,6)7)31(28-17-13-14-25(9-2)22-28)32(39)36-29-19-18-26-15-11-12-16-27(26)23-29/h9,11-19,22-24,30-31H,2,8,10,20-21H2,1,3-7H3,(H,36,39)(H,37,41).

What are the key properties of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 571.76 g/mol, XLogP of 7.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18047146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).