tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C36H47N3O4 — CID 18024916

About tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18024916) has the molecular formula C36H47N3O4 and a molecular weight of 585.79 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18024916
• Molecular Formula: C36H47N3O4
• Molecular Weight: 585.79 g/mol
• Exact Mass: 585.36
• IUPAC Name: tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1
• InChI: InChI=1S/C36H47N3O4/c1-8-11-14-22-39(34(41)31(25(4)9-2)38-35(42)43-36(5,6)7)32(29-19-15-16-26(10-3)23-29)33(40)37-30-21-20-27-17-12-13-18-28(27)24-30/h10,12-13,15-21,23-25,31-32H,3,8-9,11,14,22H2,1-2,4-7H3,(H,37,40)(H,38,42)
• InChIKey: AFYHIWANCKGUCZ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.79
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18024916) is tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC)c1.

What is the InChIKey of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is AFYHIWANCKGUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N3O4/c1-8-11-14-22-39(34(41)31(25(4)9-2)38-35(42)43-36(5,6)7)32(29-19-15-16-26(10-3)23-29)33(40)37-30-21-20-27-17-12-13-18-28(27)24-30/h10,12-13,15-21,23-25,31-32H,3,8-9,11,14,22H2,1-2,4-7H3,(H,37,40)(H,38,42).

What are the key properties of tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 585.79 g/mol, XLogP of 8.12, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-pentylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18024916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).