4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

C31H51N5O10 — CID 153336218

IUPAC4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCO)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCC(N)=O
InChIInChI=1S/C31H51N5O10/c1-3-18-43-22-24-45-20-15-34-28(40)9-12-31(11-8-27(39)33-14-17-37,36-30(42)7-5-6-26(32)38)13-10-29(41)35-16-21-46-25-23-44-19-4-2/h1-2,37H,5-25H2,(H2,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
InChIKeyCVDMZVXBBLTPQV-UHFFFAOYSA-N
MW653.77 g/mol
LogP-1.49
Rot. Bonds30

About 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide

4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (PubChem CID 153336218) has the molecular formula C31H51N5O10 and a molecular weight of 653.77 g/mol. Its IUPAC name is 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.

Molecular Properties

Compound Name4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
PubChem CID153336218
Molecular FormulaC31H51N5O10
Molecular Weight653.77 g/mol
Exact Mass653.36
IUPAC Name4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide
SMILESC#CCOCCOCCNC(=O)CCC(CCC(=O)NCCO)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCC(N)=O
InChIInChI=1S/C31H51N5O10/c1-3-18-43-22-24-45-20-15-34-28(40)9-12-31(11-8-27(39)33-14-17-37,36-30(42)7-5-6-26(32)38)13-10-29(41)35-16-21-46-25-23-44-19-4-2/h1-2,37H,5-25H2,(H2,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42)
InChIKeyCVDMZVXBBLTPQV-UHFFFAOYSA-N
XLogP-1.49
TPSA216.64 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.77
LogP ≤ 5-1.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The IUPAC name of 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide (CID 153336218) is 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide.
What is the SMILES notation for 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The canonical SMILES for 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is C#CCOCCOCCNC(=O)CCC(CCC(=O)NCCO)(CCC(=O)NCCOCCOCC#C)NC(=O)CCCC(N)=O.
What is the InChIKey of 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
The InChIKey is CVDMZVXBBLTPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51N5O10/c1-3-18-43-22-24-45-20-15-34-28(40)9-12-31(11-8-27(39)33-14-17-37,36-30(42)7-5-6-26(32)38)13-10-29(41)35-16-21-46-25-23-44-19-4-2/h1-2,37H,5-25H2,(H2,32,38)(H,33,39)(H,34,40)(H,35,41)(H,36,42).
What are the key properties of 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide?
4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide has a molecular weight of 653.77 g/mol, XLogP of -1.49, 30 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-5-oxopentanoyl)amino]-N-(2-hydroxyethyl)-4-[3-oxo-3-[2-(2-prop-2-ynoxyethoxy)ethylamino]propyl]-N'-[2-(2-prop-2-ynoxyethoxy)ethyl]heptanediamide is sourced from PubChem (CID 153336218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).