(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

C25H35FN6O6 — CID 10414756

IUPAC(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESC[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.NC(N)=NCCC[C@@H](N)C(=O)O
InChIInChI=1S/C19H21FN2O4.C6H14N4O2/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21;7-4(5(11)12)2-1-3-10-6(8)9/h8-11,23H,2-7H2,1H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-;4-/m01/s1
InChIKeyWIFOPRFVQIVWTB-KGZIKPOMSA-N
MW534.59 g/mol
LogP0.76
Rot. Bonds7

About (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid

(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (PubChem CID 10414756) has the molecular formula C25H35FN6O6 and a molecular weight of 534.59 g/mol. Its IUPAC name is (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
PubChem CID10414756
Molecular FormulaC25H35FN6O6
Molecular Weight534.59 g/mol
Exact Mass534.26
IUPAC Name(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
SMILESC[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.NC(N)=NCCC[C@@H](N)C(=O)O
InChIInChI=1S/C19H21FN2O4.C6H14N4O2/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21;7-4(5(11)12)2-1-3-10-6(8)9/h8-11,23H,2-7H2,1H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-;4-/m01/s1
InChIKeyWIFOPRFVQIVWTB-KGZIKPOMSA-N
XLogP0.76
TPSA210.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.59
LogP ≤ 50.76
H-Bond Donors ≤ 56
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'}

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Related Compounds

2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10437144
(12S)-7-fluoro-8-[(3S,4S)-4-hydroxy-3-methylpiperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354588
(12S)-8-[4-[(2S)-2-[[(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-5-[[amino(nitramido)methylidene]amino]pentanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 11182092
(12R)-7-fluoro-12-methyl-8-(4-methylpiperazin-1-yl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 76964231
(12S)-8-(3-ethyl-4-hydroxypiperidin-1-yl)-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10221867
8-[(4S)-4-acetyloxy-3-methylpiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 21354576
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 146424673
(12S)-7-fluoro-8-[4-hydroxy-3-methyl-4-(trifluoromethyl)piperidin-1-yl]-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 10114251
(12S)-8-[4-[(2R)-2-(3-aminopropanoylamino)propanoyl]oxypiperidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 68858278
7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-11-[(methylideneamino)methyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid
CID 143418240
5-(3-aminopyrrolidin-1-yl)-6-fluoro-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxylic acid;hydrochloride
CID 67883129
8-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 102491904

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The IUPAC name of (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid (CID 10414756) is (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid.
What is the SMILES notation for (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The canonical SMILES for (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is C[C@H]1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.NC(N)=NCCC[C@@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
The InChIKey is WIFOPRFVQIVWTB-KGZIKPOMSA-N. The full InChI is InChI=1S/C19H21FN2O4.C6H14N4O2/c1-10-2-3-12-16-13(18(24)14(19(25)26)9-22(10)16)8-15(20)17(12)21-6-4-11(23)5-7-21;7-4(5(11)12)2-1-3-10-6(8)9/h8-11,23H,2-7H2,1H3,(H,25,26);4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t10-;4-/m01/s1.
What are the key properties of (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid?
(2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 0.76, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(12S)-7-fluoro-8-(4-hydroxypiperidin-1-yl)-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid is sourced from PubChem (CID 10414756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).