benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate

C28H46N10O8 — CID 135485856

IUPACbenzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
SMILESN/C(=N/[N+](=O)[O-])NCCCCCCC(=O)N[C@H](CC(=O)OCc1ccccc1)NC(=O)CCCCCCCCN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C28H46N10O8/c29-27(35-37(42)43)31-18-12-5-2-1-3-10-16-24(39)33-23(20-26(41)46-21-22-14-8-7-9-15-22)34-25(40)17-11-4-6-13-19-32-28(30)36-38(44)45/h7-9,14-15,23H,1-6,10-13,16-21H2,(H,33,39)(H,34,40)(H3,29,31,35)(H3,30,32,36)/t23-/m1/s1
InChIKeyYHOLTKOYRSNVMS-HSZRJFAPSA-N
MW650.74 g/mol
LogP1.55
Rot. Bonds24

About benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate

benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate (PubChem CID 135485856) has the molecular formula C28H46N10O8 and a molecular weight of 650.74 g/mol. Its IUPAC name is benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
PubChem CID135485856
Molecular FormulaC28H46N10O8
Molecular Weight650.74 g/mol
Exact Mass650.35
IUPAC Namebenzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate
SMILESN/C(=N/[N+](=O)[O-])NCCCCCCC(=O)N[C@H](CC(=O)OCc1ccccc1)NC(=O)CCCCCCCCN/C(N)=N/[N+](=O)[O-]
InChIInChI=1S/C28H46N10O8/c29-27(35-37(42)43)31-18-12-5-2-1-3-10-16-24(39)33-23(20-26(41)46-21-22-14-8-7-9-15-22)34-25(40)17-11-4-6-13-19-32-28(30)36-38(44)45/h7-9,14-15,23H,1-6,10-13,16-21H2,(H,33,39)(H,34,40)(H3,29,31,35)(H3,30,32,36)/t23-/m1/s1
InChIKeyYHOLTKOYRSNVMS-HSZRJFAPSA-N
XLogP1.55
TPSA271.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.74
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 (3S)-3-(hexadecanoylamino)-4-oxo-4-(tetradecylamino)butanoate
CID 148549333
benzyl (3S)-3-amino-3-[9-[[amino(nitramido)methylidene]amino]nonanoylamino]propanoate
CID 10836677
2-amino-6-[[(Z)-N'-nitrocarbamimidoyl]amino]-N-(1-phenylpropan-2-yl)hexanamide
CID 153352397
benzyl 4,4-bis[9-(diaminomethylideneamino)nonanoylamino]butanoate
CID 10817429
methyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-5-[[(Z)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135915677
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoate
CID 135996673
benzyl 5-[(N'-propylcarbamimidoyl)amino]pentanoate;hydroiodide
CID 110028931
6-[5-(phenylmethoxycarbonylamino)hexanoylamino]hexanoic acid
CID 67831339
10-[[(2S)-4-[[(2S)-1,4-bis(hexadecylamino)-1,4-dioxobutan-2-yl]amino]-1,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-10-oxodecanoic acid
CID 100970161
benzyl 3-nitropropanoate
CID 22960472
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate?
The IUPAC name of benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate (CID 135485856) is benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate.
What is the SMILES notation for benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate?
The canonical SMILES for benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate is N/C(=N/[N+](=O)[O-])NCCCCCCC(=O)N[C@H](CC(=O)OCc1ccccc1)NC(=O)CCCCCCCCN/C(N)=N/[N+](=O)[O-].
What is the InChIKey of benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate?
The InChIKey is YHOLTKOYRSNVMS-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H46N10O8/c29-27(35-37(42)43)31-18-12-5-2-1-3-10-16-24(39)33-23(20-26(41)46-21-22-14-8-7-9-15-22)34-25(40)17-11-4-6-13-19-32-28(30)36-38(44)45/h7-9,14-15,23H,1-6,10-13,16-21H2,(H,33,39)(H,34,40)(H3,29,31,35)(H3,30,32,36)/t23-/m1/s1.
What are the key properties of benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate?
benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate has a molecular weight of 650.74 g/mol, XLogP of 1.55, 24 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[7-[[(Z)-N'-nitrocarbamimidoyl]amino]heptanoylamino]-3-[9-[[(E)-N'-nitrocarbamimidoyl]amino]nonanoylamino]propanoate is sourced from PubChem (CID 135485856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).