tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

C38H52N4O5 — CID 18066331

About tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18066331) has the molecular formula C38H52N4O5 and a molecular weight of 644.86 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18066331
• Molecular Formula: C38H52N4O5
• Molecular Weight: 644.86 g/mol
• Exact Mass: 644.39
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)c(C)c1
• InChI: InChI=1S/C38H52N4O5/c1-7-8-9-10-11-14-23-42(36(45)32(21-22-33(39)43)41-37(46)47-38(4,5)6)34(30-18-17-26(2)27(3)24-30)35(44)40-31-20-19-28-15-12-13-16-29(28)25-31/h12-13,15-20,24-25,32,34H,7-11,14,21-23H2,1-6H3,(H2,39,43)(H,40,44)(H,41,46)
• InChIKey: HOVSCRKLSDDFOT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.86
LogP ≤ 5	7.48
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-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18066331) is tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is CCCCCCCCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(C)c(C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is HOVSCRKLSDDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52N4O5/c1-7-8-9-10-11-14-23-42(36(45)32(21-22-33(39)43)41-37(46)47-38(4,5)6)34(30-18-17-26(2)27(3)24-30)35(44)40-31-20-19-28-15-12-13-16-29(28)25-31/h12-13,15-20,24-25,32,34H,7-11,14,21-23H2,1-6H3,(H2,39,43)(H,40,44)(H,41,46).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 644.86 g/mol, XLogP of 7.48, 16 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-(3,4-dimethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18066331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).