N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide

C36H66N10O8 — CID 170903639

IUPACN-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide
SMILESCC1(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCC(=O)NCCNC(=O)CON)N=N1
InChIInChI=1S/C36H66N10O8/c1-36(45-46-36)20-19-34(52)42-23-11-3-7-14-29(47)38-21-9-2-6-15-30(48)39-24-12-5-13-25-41-33(51)18-17-32(50)40-22-10-4-8-16-31(49)43-26-27-44-35(53)28-54-37/h2-28,37H2,1H3,(H,38,47)(H,39,48)(H,40,50)(H,41,51)(H,42,52)(H,43,49)(H,44,53)
InChIKeyNJVUQYYKOBCSIV-UHFFFAOYSA-N
MW766.99 g/mol
LogP1.28
Rot. Bonds35

About N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide

N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide (PubChem CID 170903639) has the molecular formula C36H66N10O8 and a molecular weight of 766.99 g/mol. Its IUPAC name is N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide.

Molecular Properties

Compound NameN-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide
PubChem CID170903639
Molecular FormulaC36H66N10O8
Molecular Weight766.99 g/mol
Exact Mass766.51
IUPAC NameN-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide
SMILESCC1(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCC(=O)NCCNC(=O)CON)N=N1
InChIInChI=1S/C36H66N10O8/c1-36(45-46-36)20-19-34(52)42-23-11-3-7-14-29(47)38-21-9-2-6-15-30(48)39-24-12-5-13-25-41-33(51)18-17-32(50)40-22-10-4-8-16-31(49)43-26-27-44-35(53)28-54-37/h2-28,37H2,1H3,(H,38,47)(H,39,48)(H,40,50)(H,41,51)(H,42,52)(H,43,49)(H,44,53)
InChIKeyNJVUQYYKOBCSIV-UHFFFAOYSA-N
XLogP1.28
TPSA263.67 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 51.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide with MolForge

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Related Compounds

3-(3-methyldiazirin-3-yl)-N-[2-[3-(3-methyldiazirin-3-yl)propanoylamino]ethyl]propanamide
CID 170917059
2-methyl-6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoic acid
CID 170272651
(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl 6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoate
CID 78324260
4-[6-(3-carboxypropanoylamino)hexylamino]-4-oxobutanoic acid
CID 3888239
12-[[14-(11-carboxyundecylamino)-14-oxotetradecanoyl]amino]dodecanoic acid
CID 139798562
9-[6-(8-carboxyoctanoylamino)hexylamino]-9-oxononanoic acid
CID 139798563
6-(decylamino)-6-oxohexaneperoxoic acid
CID 159894455
N-(3-aminooxypropyl)hexadecanamide
CID 88573336
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
N,N'-bis(12-aminododecyl)octanediamide
CID 58602052
N-hexadecylhexanamide
CID 4953738
12-(4-carboxybutanoylamino)dodecanoic acid
CID 141106762

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide?
The IUPAC name of N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide (CID 170903639) is N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide.
What is the SMILES notation for N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide?
The canonical SMILES for N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide is CC1(CCC(=O)NCCCCCC(=O)NCCCCCC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCC(=O)NCCNC(=O)CON)N=N1.
What is the InChIKey of N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide?
The InChIKey is NJVUQYYKOBCSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66N10O8/c1-36(45-46-36)20-19-34(52)42-23-11-3-7-14-29(47)38-21-9-2-6-15-30(48)39-24-12-5-13-25-41-33(51)18-17-32(50)40-22-10-4-8-16-31(49)43-26-27-44-35(53)28-54-37/h2-28,37H2,1H3,(H,38,47)(H,39,48)(H,40,50)(H,41,51)(H,42,52)(H,43,49)(H,44,53).
What are the key properties of N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide?
N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide has a molecular weight of 766.99 g/mol, XLogP of 1.28, 35 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-[(2-aminooxyacetyl)amino]ethylamino]-6-oxohexyl]-N'-[5-[6-[6-[3-(3-methyldiazirin-3-yl)propanoylamino]hexanoylamino]hexanoylamino]pentyl]butanediamide is sourced from PubChem (CID 170903639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).