(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C48H98N4O6 — CID 57172483

IUPAC(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(OCCCN(CCCOC(CCCCCCCCCCCCCCC)C(C)O)[C@@H](CCCN=C(N)N)C(=O)O)C(C)O
InChIInChI=1S/C48H98N4O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45(42(3)53)57-40-32-38-52(44(47(55)56)34-31-37-51-48(49)50)39-33-41-58-46(43(4)54)36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-46,53-54H,5-41H2,1-4H3,(H,55,56)(H4,49,50,51)/t42?,43?,44-,45?,46?/m0/s1
InChIKeyXQWOAIGASLDBQV-AWRLMNBRSA-N
MW827.33 g/mol
LogP11.07
Rot. Bonds46

About (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 57172483) has the molecular formula C48H98N4O6 and a molecular weight of 827.33 g/mol. Its IUPAC name is (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID57172483
Molecular FormulaC48H98N4O6
Molecular Weight827.33 g/mol
Exact Mass826.75
IUPAC Name(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESCCCCCCCCCCCCCCCC(OCCCN(CCCOC(CCCCCCCCCCCCCCC)C(C)O)[C@@H](CCCN=C(N)N)C(=O)O)C(C)O
InChIInChI=1S/C48H98N4O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45(42(3)53)57-40-32-38-52(44(47(55)56)34-31-37-51-48(49)50)39-33-41-58-46(43(4)54)36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-46,53-54H,5-41H2,1-4H3,(H,55,56)(H4,49,50,51)/t42?,43?,44-,45?,46?/m0/s1
InChIKeyXQWOAIGASLDBQV-AWRLMNBRSA-N
XLogP11.07
TPSA163.86 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.33
LogP ≤ 511.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

5-(diaminomethylideneamino)-2-(didecylamino)pentanoic acid
CID 177260030
(2S)-2-[bis(2-hydroxyethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87394286
(2R)-6-(diaminomethylideneamino)-2-(diethylamino)hexanoic acid
CID 18391752
(2R)-5-(diaminomethylideneamino)-2-[hydroxy(methyl)amino]pentanoic acid
CID 57242518
CID 158112465
CID 158112465
(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
(2S)-2-aminopropanoic acid;2-[bis(2-aminoethyl)amino]tetradecanoic acid
CID 87338408
2-(didecylamino)pentanoic acid
CID 101314079
2-[di(tridecyl)amino]pentanoic acid
CID 101314139
2-[carboxy(ethyl)amino]-5-(diaminomethylideneamino)pentanoic acid
CID 87725299
ethyl 5-(diaminomethylideneamino)-2-[pentyl(prop-2-enyl)amino]pentanoate
CID 174685650
(2S)-2-[amino(pentyl)amino]-5-(diaminomethylideneamino)pentanoic acid;2-chloroacetaldehyde
CID 175320092

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 57172483) is (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CCCCCCCCCCCCCCCC(OCCCN(CCCOC(CCCCCCCCCCCCCCC)C(C)O)[C@@H](CCCN=C(N)N)C(=O)O)C(C)O.
What is the InChIKey of (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is XQWOAIGASLDBQV-AWRLMNBRSA-N. The full InChI is InChI=1S/C48H98N4O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-35-45(42(3)53)57-40-32-38-52(44(47(55)56)34-31-37-51-48(49)50)39-33-41-58-46(43(4)54)36-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h42-46,53-54H,5-41H2,1-4H3,(H,55,56)(H4,49,50,51)/t42?,43?,44-,45?,46?/m0/s1.
What are the key properties of (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 827.33 g/mol, XLogP of 11.07, 46 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[3-(2-hydroxyoctadecan-3-yloxy)propyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 57172483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).