2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride

C43H87Cl3N7O2-3 — CID 160538070

IUPAC2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(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)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47;;;/h17,19,39-40H,3-16,18,20-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48);3*1H/p-3/b19-17-;;;
InChIKeyUPGACERKWPBHRP-SHFIFAJNSA-K
MW840.57 g/mol
LogP0.17
Rot. Bonds39

About 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride

2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride (PubChem CID 160538070) has the molecular formula C43H87Cl3N7O2-3 and a molecular weight of 840.57 g/mol. Its IUPAC name is 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride.

Molecular Properties

Compound Name2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
PubChem CID160538070
Molecular FormulaC43H87Cl3N7O2-3
Molecular Weight840.57 g/mol
Exact Mass838.60
IUPAC Name2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(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)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47;;;/h17,19,39-40H,3-16,18,20-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48);3*1H/p-3/b19-17-;;;
InChIKeyUPGACERKWPBHRP-SHFIFAJNSA-K
XLogP0.17
TPSA165.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500840.57
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460
2-amino-N-[2-amino-3-[dodecyl(tetradecyl)amino]-3-oxopropyl]-5-(1-aminoethylamino)pentanamide
CID 158323861
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
(2S)-6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 173101884
(2S)-6-amino-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-dodecyl-N-tetradecylhexanamide
CID 142476227
(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride
CID 142476224
N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
CID 175079746
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 137459701

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride?
The IUPAC name of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride (CID 160538070) is 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride.
What is the SMILES notation for 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride?
The canonical SMILES for 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)CNC(=O)C(N)CCCN=C(N)N.[Cl-].[Cl-].[Cl-].
What is the InChIKey of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride?
The InChIKey is UPGACERKWPBHRP-SHFIFAJNSA-K. 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)42(52)40(45)38-49-41(51)39(44)34-33-35-48-43(46)47;;;/h17,19,39-40H,3-16,18,20-38,44-45H2,1-2H3,(H,49,51)(H4,46,47,48);3*1H/p-3/b19-17-;;;.
What are the key properties of 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride?
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride has a molecular weight of 840.57 g/mol, XLogP of 0.17, 39 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride is sourced from PubChem (CID 160538070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).