methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate

C24H35N5O7 — CID 71614099

IUPACmethyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc(OC/C(C)=C/CC=C(C)C)c(OC)c1
InChIInChI=1S/C24H35N5O7/c1-16(2)8-6-9-17(3)15-36-20-12-11-18(14-21(20)34-4)22(30)27-19(23(31)35-5)10-7-13-26-24(25)28-29(32)33/h8-9,11-12,14,19H,6-7,10,13,15H2,1-5H3,(H,27,30)(H3,25,26,28)/b17-9+/t19-/m0/s1
InChIKeyHKYISYOJLXDOFM-OJEAVSNDSA-N
MW505.57 g/mol
LogP2.52
Rot. Bonds14

About methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate

methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate (PubChem CID 71614099) has the molecular formula C24H35N5O7 and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate
PubChem CID71614099
Molecular FormulaC24H35N5O7
Molecular Weight505.57 g/mol
Exact Mass505.25
IUPAC Namemethyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate
SMILESCOC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc(OC/C(C)=C/CC=C(C)C)c(OC)c1
InChIInChI=1S/C24H35N5O7/c1-16(2)8-6-9-17(3)15-36-20-12-11-18(14-21(20)34-4)22(30)27-19(23(31)35-5)10-7-13-26-24(25)28-29(32)33/h8-9,11-12,14,19H,6-7,10,13,15H2,1-5H3,(H,27,30)(H3,25,26,28)/b17-9+/t19-/m0/s1
InChIKeyHKYISYOJLXDOFM-OJEAVSNDSA-N
XLogP2.52
TPSA167.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-hydroxypropanoate
CID 9277507
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-4-nitrobenzamide
CID 45481981
methyl 5-[[amino(nitramido)methylidene]amino]-2-[[2-(1-aminopentyl)-1,3-oxazole-4-carbonyl]amino]pentanoate
CID 3541780
methyl (2S)-5-azido-2-[[4-nitro-3-(2,2,3,3,3-pentafluoropropoxy)benzoyl]amino]pentanoate
CID 171341626
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
2-[4-(hydrazinecarbonyl)-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 167446840
N-[5-[[amino(nitramido)methylidene]amino]-1-oxopentan-2-yl]thiophene-3-carboxamide
CID 174506426
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
N-[(2S)-5-[[amino(nitramido)methylidene]amino]-1-(hydroxyamino)-1-oxopentan-2-yl]-2-methylbenzamide
CID 45481687
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate?
The IUPAC name of methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate (CID 71614099) is methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate is COC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)c1ccc(OC/C(C)=C/CC=C(C)C)c(OC)c1.
What is the InChIKey of methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate?
The InChIKey is HKYISYOJLXDOFM-OJEAVSNDSA-N. The full InChI is InChI=1S/C24H35N5O7/c1-16(2)8-6-9-17(3)15-36-20-12-11-18(14-21(20)34-4)22(30)27-19(23(31)35-5)10-7-13-26-24(25)28-29(32)33/h8-9,11-12,14,19H,6-7,10,13,15H2,1-5H3,(H,27,30)(H3,25,26,28)/b17-9+/t19-/m0/s1.
What are the key properties of methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate?
methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate has a molecular weight of 505.57 g/mol, XLogP of 2.52, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[[4-[(2E)-2,6-dimethylhepta-2,5-dienoxy]-3-methoxybenzoyl]amino]pentanoate is sourced from PubChem (CID 71614099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).