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

C30H37N3O5 — CID 18012541

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

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 18012541) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 18012541
• Molecular Formula: C30H37N3O5
• Molecular Weight: 519.64 g/mol
• Exact Mass: 519.27
• IUPAC Name: tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O)C(C)(C)C
• InChI: InChI=1S/C30H37N3O5/c1-19(31-28(37)38-30(5,6)7)27(36)33(29(2,3)4)25(23-14-10-11-15-24(23)34)26(35)32-22-17-16-20-12-8-9-13-21(20)18-22/h8-19,25,34H,1-7H3,(H,31,37)(H,32,35)
• InChIKey: LLMUWWVBEAMMNJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate (CID 18012541) is tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N(C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O)C(C)(C)C.

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

The InChIKey is LLMUWWVBEAMMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-19(31-28(37)38-30(5,6)7)27(36)33(29(2,3)4)25(23-14-10-11-15-24(23)34)26(35)32-22-17-16-20-12-8-9-13-21(20)18-22/h8-19,25,34H,1-7H3,(H,31,37)(H,32,35).

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

tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 519.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[tert-butyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 18012541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).