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

C30H46N4O5 — CID 18065933

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

tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 18065933) has the molecular formula C30H46N4O5 and a molecular weight of 542.72 g/mol. Its IUPAC name is tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 18065933
• Molecular Formula: C30H46N4O5
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.35
• IUPAC Name: tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H46N4O5/c1-8-10-11-12-15-20-34(26(27(36)32-21(3)4)23-17-14-13-16-22(23)9-2)28(37)24(18-19-25(31)35)33-29(38)39-30(5,6)7/h2,13-14,16-17,21,24,26H,8,10-12,15,18-20H2,1,3-7H3,(H2,31,35)(H,32,36)(H,33,38)
• InChIKey: AFNVMSJKOFQZTP-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate (CID 18065933) is tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)NC(C)C)N(CCCCCCC)C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C.

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

The InChIKey is AFNVMSJKOFQZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O5/c1-8-10-11-12-15-20-34(26(27(36)32-21(3)4)23-17-14-13-16-22(23)9-2)28(37)24(18-19-25(31)35)33-29(38)39-30(5,6)7/h2,13-14,16-17,21,24,26H,8,10-12,15,18-20H2,1,3-7H3,(H2,31,35)(H,32,36)(H,33,38).

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

tert-butyl N-[5-amino-1-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 542.72 g/mol, XLogP of 4.19, 15 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-[[1-(2-ethynylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-heptylamino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 18065933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).