tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C30H36N4O6 — CID 18062401

About tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062401) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062401
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)N(CCO)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1
• InChI: InChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)33-24(15-16-25(31)36)28(38)34(17-18-35)26(21-10-5-4-6-11-21)27(37)32-23-14-13-20-9-7-8-12-22(20)19-23/h4-14,19,24,26,35H,15-18H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39)
• InChIKey: HHKNGQXFMCXWFJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 151.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062401) is tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCC(N)=O)C(=O)N(CCO)C(C(=O)Nc1ccc2ccccc2c1)c1ccccc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is HHKNGQXFMCXWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)33-24(15-16-25(31)36)28(38)34(17-18-35)26(21-10-5-4-6-11-21)27(37)32-23-14-13-20-9-7-8-12-22(20)19-23/h4-14,19,24,26,35H,15-18H2,1-3H3,(H2,31,36)(H,32,37)(H,33,39).

What are the key properties of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 548.64 g/mol, XLogP of 3.50, 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-[2-hydroxyethyl-[2-(naphthalen-2-ylamino)-2-oxo-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).