tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C29H34N4O6 — CID 18049591

About tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18049591) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18049591
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O
• InChI: InChI=1S/C29H34N4O6/c1-5-33(27(37)22(17-24(30)35)32-28(38)39-29(2,3)4)25(21-12-8-9-13-23(21)34)26(36)31-20-15-14-18-10-6-7-11-19(18)16-20/h6-16,22,25,34H,5,17H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38)
• InChIKey: AOMOTGZXELVHDQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18049591) is tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1O.

What is the InChIKey of tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is AOMOTGZXELVHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-5-33(27(37)22(17-24(30)35)32-28(38)39-29(2,3)4)25(21-12-8-9-13-23(21)34)26(36)31-20-15-14-18-10-6-7-11-19(18)16-20/h6-16,22,25,34H,5,17H2,1-4H3,(H2,30,35)(H,31,36)(H,32,38).

What are the key properties of tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 534.61 g/mol, XLogP of 3.84, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[ethyl-[1-(2-hydroxyphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18049591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).