tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate

C31H38N4O5 — CID 18063644

About tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18063644) has the molecular formula C31H38N4O5 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18063644
• Molecular Formula: C31H38N4O5
• Molecular Weight: 546.67 g/mol
• Exact Mass: 546.28
• IUPAC Name: tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)cc1
• InChI: InChI=1S/C31H38N4O5/c1-6-21-12-14-23(15-13-21)27(28(37)33-19-22-10-8-7-9-11-22)35(25-18-20(25)2)29(38)24(16-17-26(32)36)34-30(39)40-31(3,4)5/h1,7-15,20,24-25,27H,16-19H2,2-5H3,(H2,32,36)(H,33,37)(H,34,39)
• InChIKey: NCMITIGHUBAGHD-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.67
LogP ≤ 5	3.42
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-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate (CID 18063644) is tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccc(C(C(=O)NCc2ccccc2)N(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C2CC2C)cc1.

What is the InChIKey of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is NCMITIGHUBAGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O5/c1-6-21-12-14-23(15-13-21)27(28(37)33-19-22-10-8-7-9-11-22)35(25-18-20(25)2)29(38)24(16-17-26(32)36)34-30(39)40-31(3,4)5/h1,7-15,20,24-25,27H,16-19H2,2-5H3,(H2,32,36)(H,33,37)(H,34,39).

What are the key properties of tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[5-amino-1-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 546.67 g/mol, XLogP of 3.42, 11 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-[[2-(benzylamino)-1-(4-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18063644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).