tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate

C31H49N3O4 — CID 18026033

About tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18026033) has the molecular formula C31H49N3O4 and a molecular weight of 527.75 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 18026033
• Molecular Formula: C31H49N3O4
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.37
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC
• InChI: InChI=1S/C31H49N3O4/c1-10-13-14-15-18-21-34(29(36)26(23(6)11-2)33-30(37)38-31(7,8)9)27(28(35)32-22(4)5)25-20-17-16-19-24(25)12-3/h3,16-17,19-20,22-23,26-27H,10-11,13-15,18,21H2,1-2,4-9H3,(H,32,35)(H,33,37)
• InChIKey: DJNOENPCHILJAB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18026033) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)CC.

What is the InChIKey of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is DJNOENPCHILJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N3O4/c1-10-13-14-15-18-21-34(29(36)26(23(6)11-2)33-30(37)38-31(7,8)9)27(28(35)32-22(4)5)25-20-17-16-19-24(25)12-3/h3,16-17,19-20,22-23,26-27H,10-11,13-15,18,21H2,1-2,4-9H3,(H,32,35)(H,33,37).

What are the key properties of tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate?

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 527.75 g/mol, XLogP of 5.97, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18026033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).