tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C27H36N4O8 — CID 18062479

About tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062479) has the molecular formula C27H36N4O8 and a molecular weight of 544.61 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062479
• Molecular Formula: C27H36N4O8
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.25
• IUPAC Name: tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: COc1ccc(NC(=O)C(c2cccc(O)c2)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C27H36N4O8/c1-27(2,3)39-26(37)30-21(12-13-22(28)34)25(36)31(14-15-32)23(17-6-5-7-19(33)16-17)24(35)29-18-8-10-20(38-4)11-9-18/h5-11,16,21,23,32-33H,12-15H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37)
• InChIKey: OWWPHVYEGLSSPA-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 180.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062479) is tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is COc1ccc(NC(=O)C(c2cccc(O)c2)N(CCO)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is OWWPHVYEGLSSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O8/c1-27(2,3)39-26(37)30-21(12-13-22(28)34)25(36)31(14-15-32)23(17-6-5-7-19(33)16-17)24(35)29-18-8-10-20(38-4)11-9-18/h5-11,16,21,23,32-33H,12-15H2,1-4H3,(H2,28,34)(H,29,35)(H,30,37).

What are the key properties of tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 544.61 g/mol, XLogP of 2.06, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-(4-methoxyanilino)-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).