tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

C32H39N3O4 — CID 18012946

About tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012946) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012946
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C32H39N3O4/c1-7-9-19-35(30(37)22(3)33-31(38)39-32(4,5)6)28(26-16-12-13-23(8-2)20-26)29(36)34-27-18-17-24-14-10-11-15-25(24)21-27/h8,10-18,20-22,28H,2,7,9,19H2,1,3-6H3,(H,33,38)(H,34,36)
• InChIKey: KXVVHBHLXUZKIR-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012946) is tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is C=Cc1cccc(C(C(=O)Nc2ccc3ccccc3c2)N(CCCC)C(=O)C(C)NC(=O)OC(C)(C)C)c1.

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

The InChIKey is KXVVHBHLXUZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-7-9-19-35(30(37)22(3)33-31(38)39-32(4,5)6)28(26-16-12-13-23(8-2)20-26)29(36)34-27-18-17-24-14-10-11-15-25(24)21-27/h8,10-18,20-22,28H,2,7,9,19H2,1,3-6H3,(H,33,38)(H,34,36).

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

tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 529.68 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(3-ethenylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).