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

C28H40N4O5 — CID 18062216

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

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18062216) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18062216
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NC(C)CCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1
• InChI: InChI=1S/C28H40N4O5/c1-7-9-18(3)30-25(34)24(20-12-10-19(8-2)11-13-20)32(21-14-15-21)26(35)22(16-17-23(29)33)31-27(36)37-28(4,5)6/h2,10-13,18,21-22,24H,7,9,14-17H2,1,3-6H3,(H2,29,33)(H,30,34)(H,31,36)
• InChIKey: ORBPIZMXWXAPDY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 18062216) is tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-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-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NC(C)CCC)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2)cc1.

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

The InChIKey is ORBPIZMXWXAPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-7-9-18(3)30-25(34)24(20-12-10-19(8-2)11-13-20)32(21-14-15-21)26(35)22(16-17-23(29)33)31-27(36)37-28(4,5)6/h2,10-13,18,21-22,24H,7,9,14-17H2,1,3-6H3,(H2,29,33)(H,30,34)(H,31,36).

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

tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 512.65 g/mol, XLogP of 3.16, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-amino-1-[cyclopropyl-[1-(4-ethynylphenyl)-2-oxo-2-(pentan-2-ylamino)ethyl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18062216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).