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

C13H21F3N8O5 — CID 73349915

IUPAC(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C13H21F3N8O5/c14-13(15,16)11(27)21-6-4-8(9(18)25)23(5-6)10(26)7(17)2-1-3-20-12(19)22-24(28)29/h6-8H,1-5,17H2,(H2,18,25)(H,21,27)(H3,19,20,22)/t6-,7+,8+/m1/s1
InChIKeyJWXBKXQVYNNJSR-CSMHCCOUSA-N
MW426.36 g/mol
LogP-2.68
Rot. Bonds8

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

(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide (PubChem CID 73349915) has the molecular formula C13H21F3N8O5 and a molecular weight of 426.36 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
PubChem CID73349915
Molecular FormulaC13H21F3N8O5
Molecular Weight426.36 g/mol
Exact Mass426.16
IUPAC Name(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide
SMILESNC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-]
InChIInChI=1S/C13H21F3N8O5/c14-13(15,16)11(27)21-6-4-8(9(18)25)23(5-6)10(26)7(17)2-1-3-20-12(19)22-24(28)29/h6-8H,1-5,17H2,(H2,18,25)(H,21,27)(H3,19,20,22)/t6-,7+,8+/m1/s1
InChIKeyJWXBKXQVYNNJSR-CSMHCCOUSA-N
XLogP-2.68
TPSA212.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 5-2.68
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)-4-amino-1-[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]pyrrolidine-2-carboxamide
CID 73354378
(2S)-4-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]pyrrolidine-2-carboxamide
CID 10065208
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
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)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide (CID 73349915) is (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide is NC(=O)[C@@H]1C[C@@H](NC(=O)C(F)(F)F)CN1C(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-].
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
The InChIKey is JWXBKXQVYNNJSR-CSMHCCOUSA-N. The full InChI is InChI=1S/C13H21F3N8O5/c14-13(15,16)11(27)21-6-4-8(9(18)25)23(5-6)10(26)7(17)2-1-3-20-12(19)22-24(28)29/h6-8H,1-5,17H2,(H2,18,25)(H,21,27)(H3,19,20,22)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide has a molecular weight of 426.36 g/mol, XLogP of -2.68, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73349915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).