(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride

C43H90Cl3N7O2 — CID 142476224

IUPAC(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)(CN)C(=O)[C@H](N)CCCN=C(N)N.Cl.Cl.Cl
InChIInChI=1S/C43H87N7O2.3ClH/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)41(52)43(48,38-44)40(51)39(45)34-33-35-49-42(46)47;;;/h17,19,39H,3-16,18,20-38,44-45,48H2,1-2H3,(H4,46,47,49);3*1H/b19-17-;;;/t39-,43?;;;/m1.../s1
InChIKeyJFBOMJAVTHADSD-NQKZYCAWSA-N
MW843.60 g/mol
LogP10.21
Rot. Bonds39

About (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride

(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride (PubChem CID 142476224) has the molecular formula C43H90Cl3N7O2 and a molecular weight of 843.60 g/mol. Its IUPAC name is (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride.

Molecular Properties

Compound Name(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride
PubChem CID142476224
Molecular FormulaC43H90Cl3N7O2
Molecular Weight843.60 g/mol
Exact Mass841.62
IUPAC Name(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)(CN)C(=O)[C@H](N)CCCN=C(N)N.Cl.Cl.Cl
InChIInChI=1S/C43H87N7O2.3ClH/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)41(52)43(48,38-44)40(51)39(45)34-33-35-49-42(46)47;;;/h17,19,39H,3-16,18,20-38,44-45,48H2,1-2H3,(H4,46,47,49);3*1H/b19-17-;;;/t39-,43?;;;/m1.../s1
InChIKeyJFBOMJAVTHADSD-NQKZYCAWSA-N
XLogP10.21
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.60
LogP ≤ 510.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460
(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
CID 175079746
(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 137459701
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;icosa-2,4,6,8,10-pentaenoic acid
CID 87895069
2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546
2-amino-N-[2-amino-3-[hexadecyl(octadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 123539871
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
CID 58785251
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]octadecanamide;hydrochloride
CID 173028018

Frequently Asked Questions

What is the IUPAC name of (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride?
The IUPAC name of (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride (CID 142476224) is (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride.
What is the SMILES notation for (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride?
The canonical SMILES for (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)(CN)C(=O)[C@H](N)CCCN=C(N)N.Cl.Cl.Cl.
What is the InChIKey of (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride?
The InChIKey is JFBOMJAVTHADSD-NQKZYCAWSA-N. The full InChI is InChI=1S/C43H87N7O2.3ClH/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37-50(36-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)41(52)43(48,38-44)40(51)39(45)34-33-35-49-42(46)47;;;/h17,19,39H,3-16,18,20-38,44-45,48H2,1-2H3,(H4,46,47,49);3*1H/b19-17-;;;/t39-,43?;;;/m1.../s1.
What are the key properties of (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride?
(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride has a molecular weight of 843.60 g/mol, XLogP of 10.21, 39 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride is sourced from PubChem (CID 142476224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).