N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide

C36H64N8O13 — CID 168787195

IUPACN'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide
SMILESC#CCNC(=O)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCN
InChIInChI=1S/C36H64N8O13/c1-2-11-38-36(51)9-12-39-30(45)3-4-31(46)40-14-20-54-26-27-55-21-16-43-34(49)7-8-35(50)44-17-23-57-29-28-56-22-15-42-33(48)6-5-32(47)41-13-19-53-25-24-52-18-10-37/h1H,3-29,37H2,(H,38,51)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyOZPZBLTWPPMKQJ-UHFFFAOYSA-N
MW816.95 g/mol
LogP-3.78
Rot. Bonds39

About N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide

N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide (PubChem CID 168787195) has the molecular formula C36H64N8O13 and a molecular weight of 816.95 g/mol. Its IUPAC name is N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide.

Molecular Properties

Compound NameN'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide
PubChem CID168787195
Molecular FormulaC36H64N8O13
Molecular Weight816.95 g/mol
Exact Mass816.46
IUPAC NameN'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide
SMILESC#CCNC(=O)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCN
InChIInChI=1S/C36H64N8O13/c1-2-11-38-36(51)9-12-39-30(45)3-4-31(46)40-14-20-54-26-27-55-21-16-43-34(49)7-8-35(50)44-17-23-57-29-28-56-22-15-42-33(48)6-5-32(47)41-13-19-53-25-24-52-18-10-37/h1H,3-29,37H2,(H,38,51)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,44,50)
InChIKeyOZPZBLTWPPMKQJ-UHFFFAOYSA-N
XLogP-3.78
TPSA285.10 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 5-3.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide with MolForge

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Related Compounds

N'-[2-[2-[2-[[4-(2-hydroxyethylamino)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide
CID 166850709
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-methylpentanamide
CID 162756086
3-[2-(2-aminoethoxy)ethoxy]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
CID 145049533
N-[2-[2-[3-(2-aminoethoxy)propanoylamino]ethoxy]ethyl]butanamide
CID 168852472
6-amino-N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]hexanamide
CID 178049768
tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]hexadecanamide
CID 87320335
N-[2-(2-aminoethoxy)ethyl]-3-[(2,2,2-trifluoroacetyl)amino]propanamide;hydrochloride
CID 156792788
3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[1,3-bis[3-oxo-3-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethylamino]propoxy]propan-2-yl]propanamide
CID 146673145
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-propylpropanamide
CID 176761961
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-9-hydroxynonanamide
CID 155740106
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-(3-methyldiazirin-3-yl)propanamide
CID 155384555

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?
The IUPAC name of N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide (CID 168787195) is N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide.
What is the SMILES notation for N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?
The canonical SMILES for N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide is C#CCNC(=O)CCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCN.
What is the InChIKey of N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?
The InChIKey is OZPZBLTWPPMKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N8O13/c1-2-11-38-36(51)9-12-39-30(45)3-4-31(46)40-14-20-54-26-27-55-21-16-43-34(49)7-8-35(50)44-17-23-57-29-28-56-22-15-42-33(48)6-5-32(47)41-13-19-53-25-24-52-18-10-37/h1H,3-29,37H2,(H,38,51)(H,39,45)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H,44,50).
What are the key properties of N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide?
N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide has a molecular weight of 816.95 g/mol, XLogP of -3.78, 39 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[2-[2-[[4-[2-[2-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[3-oxo-3-(prop-2-ynylamino)propyl]butanediamide is sourced from PubChem (CID 168787195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).