tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

C32H41N3O5 — CID 18035761

About tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (PubChem CID 18035761) has the molecular formula C32H41N3O5 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• PubChem CID: 18035761
• Molecular Formula: C32H41N3O5
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.30
• IUPAC Name: tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
• SMILES: CCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(CC)cc1
• InChI: InChI=1S/C32H41N3O5/c1-6-8-19-35(30(38)27(21-36)34-31(39)40-32(3,4)5)28(24-15-13-22(7-2)14-16-24)29(37)33-26-18-17-23-11-9-10-12-25(23)20-26/h9-18,20,27-28,36H,6-8,19,21H2,1-5H3,(H,33,37)(H,34,39)
• InChIKey: XGAXPXZBBGMSMA-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate (CID 18035761) is tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is CCCCN(C(=O)C(CO)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccc(CC)cc1.

What is the InChIKey of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

The InChIKey is XGAXPXZBBGMSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O5/c1-6-8-19-35(30(38)27(21-36)34-31(39)40-32(3,4)5)28(24-15-13-22(7-2)14-16-24)29(37)33-26-18-17-23-11-9-10-12-25(23)20-26/h9-18,20,27-28,36H,6-8,19,21H2,1-5H3,(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate?

tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate has a molecular weight of 547.70 g/mol, XLogP of 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[butyl-[1-(4-ethylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18035761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).