tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

C24H38N4O7 — CID 18051071

About tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18051071) has the molecular formula C24H38N4O7 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18051071
• Molecular Formula: C24H38N4O7
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.27
• IUPAC Name: tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1cccc(O)c1)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C24H38N4O7/c1-6-8-15(2)26-21(32)20(16-9-7-10-17(30)13-16)28(11-12-29)22(33)18(14-19(25)31)27-23(34)35-24(3,4)5/h7,9-10,13,15,18,20,29-30H,6,8,11-12,14H2,1-5H3,(H2,25,31)(H,26,32)(H,27,34)
• InChIKey: OUTXZPRAKOYWJY-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 171.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 18051071) is tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is CCCC(C)NC(=O)C(c1cccc(O)c1)N(CCO)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is OUTXZPRAKOYWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O7/c1-6-8-15(2)26-21(32)20(16-9-7-10-17(30)13-16)28(11-12-29)22(33)18(14-19(25)31)27-23(34)35-24(3,4)5/h7,9-10,13,15,18,20,29-30H,6,8,11-12,14H2,1-5H3,(H2,25,31)(H,26,32)(H,27,34).

What are the key properties of tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 1.33, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[2-hydroxyethyl-[1-(3-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18051071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).