tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

C27H39N5O5 — CID 18061676

About tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18061676) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18061676
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C=Cc1cccc(C(C(=O)NC(C)CCC)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C27H39N5O5/c1-7-10-18(3)30-24(34)23(20-12-9-11-19(8-2)17-20)32(16-15-28)25(35)21(13-14-22(29)33)31-26(36)37-27(4,5)6/h8-9,11-12,17-18,21,23H,2,7,10,13-14,16H2,1,3-6H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: PQVFFLNAPRJMPO-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 154.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18061676) is tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-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-(3-ethenylphenyl)-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-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C=Cc1cccc(C(C(=O)NC(C)CCC)N(CC#N)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is PQVFFLNAPRJMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O5/c1-7-10-18(3)30-24(34)23(20-12-9-11-19(8-2)17-20)32(16-15-28)25(35)21(13-14-22(29)33)31-26(36)37-27(4,5)6/h8-9,11-12,17-18,21,23H,2,7,10,13-14,16H2,1,3-6H3,(H2,29,33)(H,30,34)(H,31,36).

What are the key properties of tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 3.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyanomethyl-[1-(3-ethenylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18061676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).