[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate

C37H70N4O7 — CID 178056319

IUPAC[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)OCCCCCCOC(=O)C(CCC)CCCCC
InChIInChI=1S/C37H70N4O7/c1-5-9-12-16-23-31(21-11-7-3)35(44)47-29-19-24-33(42)41-32(25-26-40-37(38)39)36(45)48-28-18-14-13-17-27-46-34(43)30(20-8-4)22-15-10-6-2/h30-32H,5-29H2,1-4H3,(H,41,42)(H4,38,39,40)/t30?,31?,32-/m0/s1
InChIKeyOQIUOCIUAPKKTA-PDZHLSQESA-N
MW682.99 g/mol
LogP6.88
Rot. Bonds32

About [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate

[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate (PubChem CID 178056319) has the molecular formula C37H70N4O7 and a molecular weight of 682.99 g/mol. Its IUPAC name is [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate.

Molecular Properties

Compound Name[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
PubChem CID178056319
Molecular FormulaC37H70N4O7
Molecular Weight682.99 g/mol
Exact Mass682.52
IUPAC Name[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate
SMILESCCCCCCC(CCCC)C(=O)OCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)OCCCCCCOC(=O)C(CCC)CCCCC
InChIInChI=1S/C37H70N4O7/c1-5-9-12-16-23-31(21-11-7-3)35(44)47-29-19-24-33(42)41-32(25-26-40-37(38)39)36(45)48-28-18-14-13-17-27-46-34(43)30(20-8-4)22-15-10-6-2/h30-32H,5-29H2,1-4H3,(H,41,42)(H4,38,39,40)/t30?,31?,32-/m0/s1
InChIKeyOQIUOCIUAPKKTA-PDZHLSQESA-N
XLogP6.88
TPSA172.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.99
LogP ≤ 56.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate with MolForge

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Related Compounds

4-[4-(diaminomethylideneamino)-2-(6-formyloxyhexanoylamino)butanoyl]oxybutyl 2-propylheptanoate
CID 178056225
[6-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056342
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[8-(2-propylheptanoyloxy)octylamino]butan-2-yl]amino]-6-oxohexyl] 2-butyloctanoate
CID 178056332
[6-[[4-(diaminomethylideneamino)-1-oxo-1-[4-(2-propylheptanoyloxy)butylamino]butan-2-yl]amino]-6-oxohexyl] 2-propylheptanoate
CID 178056334
4-[2-[8-(1-cyclobutylidene-2-hexyldecoxy)octanoylamino]-4-(diaminomethylideneamino)butanoyl]oxybutyl 2-butyloctanoate
CID 178056142
hexyl (2S)-5-(diaminomethylideneamino)-2-(docosanoylamino)pentanoate;hydrochloride
CID 129080029
butyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139763938
methyl (2S)-5-(diaminomethylideneamino)-2-(tridecanoylamino)pentanoate
CID 101199795
(2S)-4-(diaminomethylideneamino)-2-(octanoylamino)butanoic acid
CID 171116627
acetic acid;ethyl (2S)-5-(diaminomethylideneamino)-2-(dodecanoylamino)pentanoate
CID 72941622
(3-amino-4-hydroxypentan-2-yl) 4-(diaminomethylideneamino)-2-(hexadecanoylamino)butanoate
CID 91133455
octyl 2-butyldocosanoate
CID 174740469

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate?
The IUPAC name of [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate (CID 178056319) is [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate.
What is the SMILES notation for [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate?
The canonical SMILES for [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate is CCCCCCC(CCCC)C(=O)OCCCC(=O)N[C@@H](CCN=C(N)N)C(=O)OCCCCCCOC(=O)C(CCC)CCCCC.
What is the InChIKey of [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate?
The InChIKey is OQIUOCIUAPKKTA-PDZHLSQESA-N. The full InChI is InChI=1S/C37H70N4O7/c1-5-9-12-16-23-31(21-11-7-3)35(44)47-29-19-24-33(42)41-32(25-26-40-37(38)39)36(45)48-28-18-14-13-17-27-46-34(43)30(20-8-4)22-15-10-6-2/h30-32H,5-29H2,1-4H3,(H,41,42)(H4,38,39,40)/t30?,31?,32-/m0/s1.
What are the key properties of [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate?
[4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate has a molecular weight of 682.99 g/mol, XLogP of 6.88, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-4-(diaminomethylideneamino)-1-oxo-1-[6-(2-propylheptanoyloxy)hexoxy]butan-2-yl]amino]-4-oxobutyl] 2-butyloctanoate is sourced from PubChem (CID 178056319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).