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

C34H44N4O5 — CID 18063991

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

tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063991) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063991
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C34H44N4O5/c1-21-17-22(2)19-25(18-21)29(30(40)36-26-14-13-23-11-9-10-12-24(23)20-26)38(33(3,4)5)31(41)27(15-16-28(35)39)37-32(42)43-34(6,7)8/h9-14,17-20,27,29H,15-16H2,1-8H3,(H2,35,39)(H,36,40)(H,37,42)
• InChIKey: GIBOLYAHMLFPED-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• 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-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063991) is tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-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-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(C)cc(C(C(=O)Nc2ccc3ccccc3c2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C)(C)C)c1.

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

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

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

tert-butyl N-[5-amino-1-[tert-butyl-[1-(3,5-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, 9 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-[tert-butyl-[1-(3,5-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).