N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide

C34H59N5O8 — CID 118673921

About N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide

N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide (PubChem CID 118673921) has the molecular formula C34H59N5O8 and a molecular weight of 665.87 g/mol. Its IUPAC name is N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide.

Molecular Properties

• Compound Name: N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide
• PubChem CID: 118673921
• Molecular Formula: C34H59N5O8
• Molecular Weight: 665.87 g/mol
• Exact Mass: 665.44
• IUPAC Name: N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide
• SMILES: C#CCCOCCOCCN(CCC(=O)NCCN(CCC(C)=O)CCC(C)=O)CCC(=O)NCCN(CCC(C)=O)CCC(C)=O
• InChI: InChI=1S/C34H59N5O8/c1-6-7-25-46-27-28-47-26-24-39(20-12-33(44)35-14-22-37(16-8-29(2)40)17-9-30(3)41)21-13-34(45)36-15-23-38(18-10-31(4)42)19-11-32(5)43/h1H,7-28H2,2-5H3,(H,35,44)(H,36,45)
• InChIKey: GUEHNCOKJRKPKB-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 154.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.87
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide?

The IUPAC name of N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide (CID 118673921) is N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide.

What is the SMILES notation for N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide?

The canonical SMILES for N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide is C#CCCOCCOCCN(CCC(=O)NCCN(CCC(C)=O)CCC(C)=O)CCC(=O)NCCN(CCC(C)=O)CCC(C)=O.

What is the InChIKey of N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide?

The InChIKey is GUEHNCOKJRKPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N5O8/c1-6-7-25-46-27-28-47-26-24-39(20-12-33(44)35-14-22-37(16-8-29(2)40)17-9-30(3)41)21-13-34(45)36-15-23-38(18-10-31(4)42)19-11-32(5)43/h1H,7-28H2,2-5H3,(H,35,44)(H,36,45).

What are the key properties of N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide?

N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide has a molecular weight of 665.87 g/mol, XLogP of 0.88, 32 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[bis(3-oxobutyl)amino]ethyl]-3-[[3-[2-[bis(3-oxobutyl)amino]ethylamino]-3-oxopropyl]-[2-(2-but-3-ynoxyethoxy)ethyl]amino]propanamide is sourced from PubChem (CID 118673921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).