ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate

C18H35N7O5 — CID 67639889

IUPACethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC1
InChIInChI=1S/C18H35N7O5/c1-2-30-16(26)8-4-3-5-10-23-11-13-24(14-12-23)17(27)15(19)7-6-9-21-18(20)22-25(28)29/h15H,2-14,19H2,1H3,(H3,20,21,22)/t15-/m0/s1
InChIKeyXCCBLCGCDGRVJQ-HNNXBMFYSA-N
MW429.52 g/mol
LogP-0.54
Rot. Bonds13

About ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate

ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate (PubChem CID 67639889) has the molecular formula C18H35N7O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate
PubChem CID67639889
Molecular FormulaC18H35N7O5
Molecular Weight429.52 g/mol
Exact Mass429.27
IUPAC Nameethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate
SMILESCCOC(=O)CCCCCN1CCN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC1
InChIInChI=1S/C18H35N7O5/c1-2-30-16(26)8-4-3-5-10-23-11-13-24(14-12-23)17(27)15(19)7-6-9-21-18(20)22-25(28)29/h15H,2-14,19H2,1H3,(H3,20,21,22)/t15-/m0/s1
InChIKeyXCCBLCGCDGRVJQ-HNNXBMFYSA-N
XLogP-0.54
TPSA169.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 5-0.54
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate with MolForge

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Related Compounds

4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid
CID 160689363
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
CID 11679070
ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 133109099
ethyl (2R,4S)-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;hydrochloride
CID 163202961
ethyl (2R,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate;dihydrochloride
CID 71472255
2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
CID 70087743
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
2-amino-5-[[amino(nitramido)methylidene]amino]-N,N-diheptylpentanamide
CID 135364274
(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 73354378
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
2-amino-1-(4-propylpiperazin-1-yl)hexan-1-one
CID 60854021

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate?
The IUPAC name of ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate (CID 67639889) is ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate.
What is the SMILES notation for ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate?
The canonical SMILES for ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate is CCOC(=O)CCCCCN1CCN(C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate?
The InChIKey is XCCBLCGCDGRVJQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H35N7O5/c1-2-30-16(26)8-4-3-5-10-23-11-13-24(14-12-23)17(27)15(19)7-6-9-21-18(20)22-25(28)29/h15H,2-14,19H2,1H3,(H3,20,21,22)/t15-/m0/s1.
What are the key properties of ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate?
ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate has a molecular weight of 429.52 g/mol, XLogP of -0.54, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate is sourced from PubChem (CID 67639889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).