tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C34H44N4O5 — CID 18064636

About tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064636) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064636
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C
• InChI: InChI=1S/C34H44N4O5/c1-8-23(4)38(32(41)27(18-19-28(35)39)37-33(42)43-34(5,6)7)30(29-21(2)12-11-13-22(29)3)31(40)36-26-17-16-24-14-9-10-15-25(24)20-26/h9-17,20,23,27,30H,8,18-19H2,1-7H3,(H2,35,39)(H,36,40)(H,37,42)
• InChIKey: JPDMCSQRZHHIHE-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18064636) is tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-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-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCC(C)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C.

What is the InChIKey of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is JPDMCSQRZHHIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-8-23(4)38(32(41)27(18-19-28(35)39)37-33(42)43-34(5,6)7)30(29-21(2)12-11-13-22(29)3)31(40)36-26-17-16-24-14-9-10-15-25(24)20-26/h9-17,20,23,27,30H,8,18-19H2,1-7H3,(H2,35,39)(H,36,40)(H,37,42).

What are the key properties of tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 5.92, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[butan-2-yl-[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).