tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

C33H42N4O5 — CID 18062881

About tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062881) has the molecular formula C33H42N4O5 and a molecular weight of 574.72 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062881
• Molecular Formula: C33H42N4O5
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.32
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C
• InChI: InChI=1S/C33H42N4O5/c1-7-18-37(31(40)27(16-17-28(34)38)36-32(41)42-33(4,5)6)29(26-15-12-21(2)19-22(26)3)30(39)35-25-14-13-23-10-8-9-11-24(23)20-25/h8-15,19-20,27,29H,7,16-18H2,1-6H3,(H2,34,38)(H,35,39)(H,36,41)
• InChIKey: SSMIPVUZQACHCC-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	5.53
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-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062881) is tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is CCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)cc1C.

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

The InChIKey is SSMIPVUZQACHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O5/c1-7-18-37(31(40)27(16-17-28(34)38)36-32(41)42-33(4,5)6)29(26-15-12-21(2)19-22(26)3)30(39)35-25-14-13-23-10-8-9-11-24(23)20-25/h8-15,19-20,27,29H,7,16-18H2,1-6H3,(H2,34,38)(H,35,39)(H,36,41).

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

tert-butyl N-[5-amino-1-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 574.72 g/mol, XLogP of 5.53, 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-[[1-(2,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-propylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).