tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C29H43N3O4 — CID 18046554

About tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18046554) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18046554
• Molecular Formula: C29H43N3O4
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.33
• IUPAC Name: tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C
• InChI: InChI=1S/C29H43N3O4/c1-11-20-14-12-13-15-21(20)24(25(33)31-28(5,6)7)32(23-17-19(23)4)26(34)22(16-18(2)3)30-27(35)36-29(8,9)10/h1,12-15,18-19,22-24H,16-17H2,2-10H3,(H,30,35)(H,31,33)
• InChIKey: HFRWBWVEOADCNM-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 18046554) is tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)(C)C)N(C(=O)C(CC(C)C)NC(=O)OC(C)(C)C)C1CC1C.

What is the InChIKey of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is HFRWBWVEOADCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-11-20-14-12-13-15-21(20)24(25(33)31-28(5,6)7)32(23-17-19(23)4)26(34)22(16-18(2)3)30-27(35)36-29(8,9)10/h1,12-15,18-19,22-24H,16-17H2,2-10H3,(H,30,35)(H,31,33).

What are the key properties of tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 497.68 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[2-(tert-butylamino)-1-(2-ethynylphenyl)-2-oxoethyl]-(2-methylcyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18046554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).