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

C35H46N4O5 — CID 18064921

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

tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18064921) has the molecular formula C35H46N4O5 and a molecular weight of 602.78 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18064921
• Molecular Formula: C35H46N4O5
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1c(C)cccc1C
• InChI: InChI=1S/C35H46N4O5/c1-7-8-11-21-39(33(42)28(19-20-29(36)40)38-34(43)44-35(4,5)6)31(30-23(2)13-12-14-24(30)3)32(41)37-27-18-17-25-15-9-10-16-26(25)22-27/h9-10,12-18,22,28,31H,7-8,11,19-21H2,1-6H3,(H2,36,40)(H,37,41)(H,38,43)
• InChIKey: PKIITSRHKXJEQY-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18064921) is tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCN(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-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is PKIITSRHKXJEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N4O5/c1-7-8-11-21-39(33(42)28(19-20-29(36)40)38-34(43)44-35(4,5)6)31(30-23(2)13-12-14-24(30)3)32(41)37-27-18-17-25-15-9-10-16-26(25)22-27/h9-10,12-18,22,28,31H,7-8,11,19-21H2,1-6H3,(H2,36,40)(H,37,41)(H,38,43).

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

tert-butyl N-[5-amino-1-[[1-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 602.78 g/mol, XLogP of 6.31, 13 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-(2,6-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18064921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).