tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C25H37N5O6 — CID 18061631

About tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061631) has the molecular formula C25H37N5O6 and a molecular weight of 503.60 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061631
• Molecular Formula: C25H37N5O6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.27
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: CCCC(C)NC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H37N5O6/c1-6-7-16(2)28-22(33)21(17-8-10-18(31)11-9-17)30(15-14-26)23(34)19(12-13-20(27)32)29-24(35)36-25(3,4)5/h8-11,16,19,21,31H,6-7,12-13,15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35)
• InChIKey: VQYMYNWHAHLXHU-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 174.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061631) is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is CCCC(C)NC(=O)C(c1ccc(O)cc1)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is VQYMYNWHAHLXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O6/c1-6-7-16(2)28-22(33)21(17-8-10-18(31)11-9-17)30(15-14-26)23(34)19(12-13-20(27)32)29-24(35)36-25(3,4)5/h8-11,16,19,21,31H,6-7,12-13,15H2,1-5H3,(H2,27,32)(H,28,33)(H,29,35).

What are the key properties of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 503.60 g/mol, XLogP of 2.25, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(4-hydroxyphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).