tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate

C37H46N4O5 — CID 18054826

About tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 18054826) has the molecular formula C37H46N4O5 and a molecular weight of 626.80 g/mol. Its IUPAC name is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• PubChem CID: 18054826
• Molecular Formula: C37H46N4O5
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.35
• IUPAC Name: tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate
• SMILES: C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(CCCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H46N4O5/c1-6-8-9-10-11-16-23-41(35(44)31(25-32(38)42)40-36(45)46-37(3,4)5)33(30-20-15-14-17-26(30)7-2)34(43)39-29-22-21-27-18-12-13-19-28(27)24-29/h2,12-15,17-22,24,31,33H,6,8-11,16,23,25H2,1,3-5H3,(H2,38,42)(H,39,43)(H,40,45)
• InChIKey: YCACMLPONWGTFA-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.80
LogP ≤ 5	6.46
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-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate (CID 18054826) is tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is C#Cc1ccccc1C(C(=O)Nc1ccc2ccccc2c1)N(CCCCCCCC)C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

The InChIKey is YCACMLPONWGTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46N4O5/c1-6-8-9-10-11-16-23-41(35(44)31(25-32(38)42)40-36(45)46-37(3,4)5)33(30-20-15-14-17-26(30)7-2)34(43)39-29-22-21-27-18-12-13-19-28(27)24-29/h2,12-15,17-22,24,31,33H,6,8-11,16,23,25H2,1,3-5H3,(H2,38,42)(H,39,43)(H,40,45).

What are the key properties of tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate?

tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 626.80 g/mol, XLogP of 6.46, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-amino-1-[[1-(2-ethynylphenyl)-2-(naphthalen-2-ylamino)-2-oxoethyl]-octylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 18054826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).