tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate

C32H38N4O6 — CID 18062011

About tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062011) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062011
• Molecular Formula: C32H38N4O6
• Molecular Weight: 574.68 g/mol
• Exact Mass: 574.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O
• InChI: InChI=1S/C32H38N4O6/c1-6-18-36(30(40)25(16-17-26(33)37)35-31(41)42-32(3,4)5)27(24-13-9-10-20(2)28(24)38)29(39)34-23-15-14-21-11-7-8-12-22(21)19-23/h6-15,19,25,27,38H,1,16-18H2,2-5H3,(H2,33,37)(H,34,39)(H,35,41)
• InChIKey: NJWQSAJXFIHGON-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18062011) is tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate is C=CCN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)Nc1ccc2ccccc2c1)c1cccc(C)c1O.

What is the InChIKey of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is NJWQSAJXFIHGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-6-18-36(30(40)25(16-17-26(33)37)35-31(41)42-32(3,4)5)27(24-13-9-10-20(2)28(24)38)29(39)34-23-15-14-21-11-7-8-12-22(21)19-23/h6-15,19,25,27,38H,1,16-18H2,2-5H3,(H2,33,37)(H,34,39)(H,35,41).

What are the key properties of tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 574.68 g/mol, XLogP of 4.71, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[[1-(2-hydroxy-3-methylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-prop-2-enylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).