benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate

C31H54N8O4 — CID 10817429

IUPACbenzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
SMILESNC(N)=NCCCCCCCCC(=O)NC(CCC(=O)OCc1ccccc1)NC(=O)CCCCCCCCN=C(N)N
InChIInChI=1S/C31H54N8O4/c32-30(33)36-22-14-7-3-1-5-12-18-27(40)38-26(20-21-29(42)43-24-25-16-10-9-11-17-25)39-28(41)19-13-6-2-4-8-15-23-37-31(34)35/h9-11,16-17,26H,1-8,12-15,18-24H2,(H,38,40)(H,39,41)(H4,32,33,36)(H4,34,35,37)
InChIKeyYSMFNUMSXTYVQD-UHFFFAOYSA-N
MW602.83 g/mol
LogP3.08
Rot. Bonds25

About benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate

benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate (PubChem CID 10817429) has the molecular formula C31H54N8O4 and a molecular weight of 602.83 g/mol. Its IUPAC name is benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate.

Molecular Properties

Compound Namebenzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
PubChem CID10817429
Molecular FormulaC31H54N8O4
Molecular Weight602.83 g/mol
Exact Mass602.43
IUPAC Namebenzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
SMILESNC(N)=NCCCCCCCCC(=O)NC(CCC(=O)OCc1ccccc1)NC(=O)CCCCCCCCN=C(N)N
InChIInChI=1S/C31H54N8O4/c32-30(33)36-22-14-7-3-1-5-12-18-27(40)38-26(20-21-29(42)43-24-25-16-10-9-11-17-25)39-28(41)19-13-6-2-4-8-15-23-37-31(34)35/h9-11,16-17,26H,1-8,12-15,18-24H2,(H,38,40)(H,39,41)(H4,32,33,36)(H4,34,35,37)
InChIKeyYSMFNUMSXTYVQD-UHFFFAOYSA-N
XLogP3.08
TPSA213.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl (2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoate
CID 139764089
benzyl 4-[[3-[6-(diaminomethylideneamino)hexanoylamino]-2-hydroxypropanoyl]amino]butanoate;hydrochloride
CID 19883649
benzyl 3-[[4-[6-(diaminomethylideneamino)hexanoylamino]-3-hydroxybutanoyl]amino]propanoate;hydrochloride
CID 19883625
benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
CID 10836677
dibenzyl 2-[(5-oxo-5-phenylmethoxypentanoyl)amino]pentanedioate
CID 123256099
benzyl 18-[(6-amino-1-oxo-1-phenylmethoxyhexan-2-yl)amino]-18-oxooctadecanoate
CID 172500735
benzyl N-[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 25082488
1-O-benzyl 5-O-tert-butyl (2S)-2-[(14-oxo-14-phenylmethoxytetradecanoyl)amino]pentanedioate
CID 163282836
benzyl N-(3-hydroxypropyl)carbamate;6-(diaminomethylideneamino)hexanoic acid
CID 135207371
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856
methyl (4S)-7-(diaminomethylideneamino)-4-[[(2S)-3-(4-hydroxyphenyl)-2-(octanoylamino)propanoyl]amino]heptanoate
CID 139479730

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate?
The IUPAC name of benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate (CID 10817429) is benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate.
What is the SMILES notation for benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate?
The canonical SMILES for benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate is NC(N)=NCCCCCCCCC(=O)NC(CCC(=O)OCc1ccccc1)NC(=O)CCCCCCCCN=C(N)N.
What is the InChIKey of benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate?
The InChIKey is YSMFNUMSXTYVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54N8O4/c32-30(33)36-22-14-7-3-1-5-12-18-27(40)38-26(20-21-29(42)43-24-25-16-10-9-11-17-25)39-28(41)19-13-6-2-4-8-15-23-37-31(34)35/h9-11,16-17,26H,1-8,12-15,18-24H2,(H,38,40)(H,39,41)(H4,32,33,36)(H4,34,35,37).
What are the key properties of benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate?
benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate has a molecular weight of 602.83 g/mol, XLogP of 3.08, 25 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate is sourced from PubChem (CID 10817429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).