benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate

C20H32N6O5 — CID 10836677

IUPACbenzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
SMILESN/C(=N\CCCCCCCCC(=O)N[C@H](N)CC(=O)OCc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C20H32N6O5/c21-17(14-19(28)31-15-16-10-6-5-7-11-16)24-18(27)12-8-3-1-2-4-9-13-23-20(22)25-26(29)30/h5-7,10-11,17H,1-4,8-9,12-15,21H2,(H,24,27)(H3,22,23,25)/t17-/m0/s1
InChIKeyAHZBXZVWAMVYFO-KRWDZBQOSA-N
MW436.51 g/mol
LogP1.35
Rot. Bonds15

About benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate

benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate (PubChem CID 10836677) has the molecular formula C20H32N6O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate.

Molecular Properties

Compound Namebenzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
PubChem CID10836677
Molecular FormulaC20H32N6O5
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Namebenzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
SMILESN/C(=N\CCCCCCCCC(=O)N[C@H](N)CC(=O)OCc1ccccc1)N[N+](=O)[O-]
InChIInChI=1S/C20H32N6O5/c21-17(14-19(28)31-15-16-10-6-5-7-11-16)24-18(27)12-8-3-1-2-4-9-13-23-20(22)25-26(29)30/h5-7,10-11,17H,1-4,8-9,12-15,21H2,(H,24,27)(H3,22,23,25)/t17-/m0/s1
InChIKeyAHZBXZVWAMVYFO-KRWDZBQOSA-N
XLogP1.35
TPSA174.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Related Compounds

benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
CID 135485856
benzyl (3S)-3-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate;hydrochloride
CID 42605389
benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-3-methylbutanoate
CID 42605265
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
dibenzyl (2S)-2-[[(2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanedioate
CID 10510001
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
benzyl 6-(diaminomethylideneamino)hexanoate
CID 139715131
benzyl (3S)-3-[[2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxo-4-[[(2S)-1-oxo-1,3-bis(phenylmethoxy)propan-2-yl]amino]butanoate;hydrochloride
CID 42603463
5-[[amino(nitramido)methylidene]amino]-2-[[3-phenyl-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]pentanoic acid
CID 155886270
benzyl (4S)-5-[[(2S)-5-[[amino(nitramido)methylidene]amino]-1-oxo-1-phenylmethoxypentan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10394216
benzyl (2S)-2-[[(2S)-5-[[amino(nitramido)methylidene]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 11260162

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate?
The IUPAC name of benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate (CID 10836677) is benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate.
What is the SMILES notation for benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate?
The canonical SMILES for benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate is N/C(=N\CCCCCCCCC(=O)N[C@H](N)CC(=O)OCc1ccccc1)N[N+](=O)[O-].
What is the InChIKey of benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate?
The InChIKey is AHZBXZVWAMVYFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H32N6O5/c21-17(14-19(28)31-15-16-10-6-5-7-11-16)24-18(27)12-8-3-1-2-4-9-13-23-20(22)25-26(29)30/h5-7,10-11,17H,1-4,8-9,12-15,21H2,(H,24,27)(H3,22,23,25)/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate?
benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate has a molecular weight of 436.51 g/mol, XLogP of 1.35, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate is sourced from PubChem (CID 10836677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).