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

C30H47N3O4 — CID 18043133

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 18043133) has the molecular formula C30H47N3O4 and a molecular weight of 513.72 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-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-oxobutan-2-yl]carbamate
• PubChem CID: 18043133
• Molecular Formula: C30H47N3O4
• Molecular Weight: 513.72 g/mol
• Exact Mass: 513.36
• IUPAC Name: tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C30H47N3O4/c1-10-12-13-14-17-20-33(28(35)25(21(3)4)32-29(36)37-30(7,8)9)26(27(34)31-22(5)6)24-19-16-15-18-23(24)11-2/h2,15-16,18-19,21-22,25-26H,10,12-14,17,20H2,1,3-9H3,(H,31,34)(H,32,36)
• InChIKey: QLVHBGHBJPBMEV-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.72
LogP ≤ 5	5.58
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-oxobutan-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-oxobutan-2-yl]carbamate (CID 18043133) is tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-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-oxobutan-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-oxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(NC(=O)OC(C)(C)C)C(C)C.

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

The InChIKey is QLVHBGHBJPBMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3O4/c1-10-12-13-14-17-20-33(28(35)25(21(3)4)32-29(36)37-30(7,8)9)26(27(34)31-22(5)6)24-19-16-15-18-23(24)11-2/h2,15-16,18-19,21-22,25-26H,10,12-14,17,20H2,1,3-9H3,(H,31,34)(H,32,36).

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

tert-butyl N-[1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 513.72 g/mol, XLogP of 5.58, 13 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-oxobutan-2-yl]carbamate is sourced from PubChem (CID 18043133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).