(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide

C11H22N8O4 — CID 73354378

IUPAC(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C11H22N8O4/c12-6-4-8(9(14)20)18(5-6)10(21)7(13)2-1-3-16-11(15)17-19(22)23/h6-8H,1-5,12-13H2,(H2,14,20)(H3,15,16,17)/t6-,7-,8+/m1/s1
InChIKeyQLHNGUCBVCLFHA-PRJMDXOYSA-N
MW330.35 g/mol
LogP-3.40
Rot. Bonds7

About (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide (PubChem CID 73354378) has the molecular formula C11H22N8O4 and a molecular weight of 330.35 g/mol. Its IUPAC name is (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
PubChem CID73354378
Molecular FormulaC11H22N8O4
Molecular Weight330.35 g/mol
Exact Mass330.18
IUPAC Name(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C11H22N8O4/c12-6-4-8(9(14)20)18(5-6)10(21)7(13)2-1-3-16-11(15)17-19(22)23/h6-8H,1-5,12-13H2,(H2,14,20)(H3,15,16,17)/t6-,7-,8+/m1/s1
InChIKeyQLHNGUCBVCLFHA-PRJMDXOYSA-N
XLogP-3.40
TPSA208.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 5-3.40
H-Bond Donors ≤ 55
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'}

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Related Compounds

(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
CID 73349915
2-amino-5-[[amino(nitramido)methylidene]amino]pentanamide
CID 14179321
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
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-methylpentanamide
CID 154445908
(2S)-4-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pyrrolidine-2-carboxamide
CID 10065208
2-[4-amino-5-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidin-1-yl]-5-oxopentyl]-1-nitroguanidine;hydrochloride
CID 70087743
4-[4-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]piperazin-1-yl]butanoic acid
CID 160689363
(2S)-5-[[amino(nitramido)methylidene]amino]-2-(methylamino)pentanoic acid;hydrochloride
CID 170844430
1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 84951908
(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 (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide (CID 73354378) is (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](N)CN1C(=O)[C@H](N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide?
The InChIKey is QLHNGUCBVCLFHA-PRJMDXOYSA-N. The full InChI is InChI=1S/C11H22N8O4/c12-6-4-8(9(14)20)18(5-6)10(21)7(13)2-1-3-16-11(15)17-19(22)23/h6-8H,1-5,12-13H2,(H2,14,20)(H3,15,16,17)/t6-,7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide has a molecular weight of 330.35 g/mol, XLogP of -3.40, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73354378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).