1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane

C20H43N7O2 — CID 144745617

IUPAC1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane
SMILESCC.CC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1CC(N)CCCCN
InChIInChI=1S/C18H37N7O2.C2H6/c1-13(26)15(7-4-10-23-18(21)22)24-17(27)16-8-5-11-25(16)12-14(20)6-2-3-9-19;1-2/h14-16H,2-12,19-20H2,1H3,(H,24,27)(H4,21,22,23);1-2H3
InChIKeyJEZLIEJCEOAQGE-UHFFFAOYSA-N
MW413.61 g/mol
LogP0.06
Rot. Bonds13

About 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane

1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane (PubChem CID 144745617) has the molecular formula C20H43N7O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane.

Molecular Properties

Compound Name1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane
PubChem CID144745617
Molecular FormulaC20H43N7O2
Molecular Weight413.61 g/mol
Exact Mass413.35
IUPAC Name1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane
SMILESCC.CC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1CC(N)CCCCN
InChIInChI=1S/C18H37N7O2.C2H6/c1-13(26)15(7-4-10-23-18(21)22)24-17(27)16-8-5-11-25(16)12-14(20)6-2-3-9-19;1-2/h14-16H,2-12,19-20H2,1H3,(H,24,27)(H4,21,22,23);1-2H3
InChIKeyJEZLIEJCEOAQGE-UHFFFAOYSA-N
XLogP0.06
TPSA165.85 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2,6-diaminohexyl)-N-[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R)-8-[4-[[(2R)-2-[[(2R)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-14-[4-[[(2S)-2-[[(2S)-1-(2,6-diaminohexyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butyl]-5,11,17-trimethyl-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylamino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 24803208
1-[(2S)-2-aminopropyl]-N-[(2R)-5-(diaminomethylideneamino)pentan-2-yl]pyrrolidine-2-carboxamide
CID 170365245
1-[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide
CID 21053973
5-(diaminomethylideneamino)-2-[(1-propylpyrrolidine-2-carbonyl)amino]pentanoic acid
CID 23184420
(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
CID 10255286
(2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-1-[(2S,3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 44584957
2-[[6-amino-2-[[1-(2-amino-3-carboxypropanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18252310
6-amino-2-[[2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 18299968
2-[[6-amino-2-[[1-(2-amino-3-methylpentanoyl)pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18297218
6-amino-2-[[2-[[1-(2-amino-4-carboxybutanoyl)pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 22698209
2-[[6-amino-2-[[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-sulfanylpropanoic acid
CID 18246295
6-amino-2-[[5-(diaminomethylideneamino)-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]pentanoyl]amino]hexanoic acid
CID 18482385

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane?
The IUPAC name of 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane (CID 144745617) is 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane.
What is the SMILES notation for 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane?
The canonical SMILES for 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane is CC.CC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1CC(N)CCCCN.
What is the InChIKey of 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane?
The InChIKey is JEZLIEJCEOAQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N7O2.C2H6/c1-13(26)15(7-4-10-23-18(21)22)24-17(27)16-8-5-11-25(16)12-14(20)6-2-3-9-19;1-2/h14-16H,2-12,19-20H2,1H3,(H,24,27)(H4,21,22,23);1-2H3.
What are the key properties of 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane?
1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane has a molecular weight of 413.61 g/mol, XLogP of 0.06, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diaminohexyl)-N-[6-(diaminomethylideneamino)-2-oxohexan-3-yl]pyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 144745617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).