4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid

C14H27N7O5 — CID 160689363

IUPAC4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid
SMILESN/C(=N\CCC[C@H](N)C(=O)N1CCN(CCCC(=O)O)CC1)N[N+](=O)[O-]
InChIInChI=1S/C14H27N7O5/c15-11(3-1-5-17-14(16)18-21(25)26)13(24)20-9-7-19(8-10-20)6-2-4-12(22)23/h11H,1-10,15H2,(H,22,23)(H3,16,17,18)/t11-/m0/s1
InChIKeyRPEYYWJRMHJMFO-NSHDSACASA-N
MW373.41 g/mol
LogP-1.80
Rot. Bonds10

About 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid

4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid (PubChem CID 160689363) has the molecular formula C14H27N7O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid
PubChem CID160689363
Molecular FormulaC14H27N7O5
Molecular Weight373.41 g/mol
Exact Mass373.21
IUPAC Name4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid
SMILESN/C(=N\CCC[C@H](N)C(=O)N1CCN(CCCC(=O)O)CC1)N[N+](=O)[O-]
InChIInChI=1S/C14H27N7O5/c15-11(3-1-5-17-14(16)18-21(25)26)13(24)20-9-7-19(8-10-20)6-2-4-12(22)23/h11H,1-10,15H2,(H,22,23)(H3,16,17,18)/t11-/m0/s1
InChIKeyRPEYYWJRMHJMFO-NSHDSACASA-N
XLogP-1.80
TPSA180.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 5-1.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]hexanoate
CID 67639889
(4-nitrophenyl)methyl N-[12-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]dodecyl]carbamate
CID 11679070
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
CID 70087743
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 73354378
ethyl (2S,4S)-1-[2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-methylpiperidine-2-carboxylate
CID 133109099
3-[4-(2,4-diamino-4-oxobutanoyl)piperazin-1-yl]propanoic acid
CID 61162188
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
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
CID 46936229

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid (CID 160689363) is 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid is N/C(=N\CCC[C@H](N)C(=O)N1CCN(CCCC(=O)O)CC1)N[N+](=O)[O-].
What is the InChIKey of 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid?
The InChIKey is RPEYYWJRMHJMFO-NSHDSACASA-N. The full InChI is InChI=1S/C14H27N7O5/c15-11(3-1-5-17-14(16)18-21(25)26)13(24)20-9-7-19(8-10-20)6-2-4-12(22)23/h11H,1-10,15H2,(H,22,23)(H3,16,17,18)/t11-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid?
4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid has a molecular weight of 373.41 g/mol, XLogP of -1.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 160689363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).