(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

C31H43FN12O10 — CID 11182092

IUPAC(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
SMILESC[C@H]1CCc2c(N3CCC(OC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C31H43FN12O10/c1-16-6-7-18-24-19(26(45)20(28(47)48)15-42(16)24)14-21(32)25(18)41-12-8-17(9-13-41)54-29(49)23(5-3-11-37-31(35)40-44(52)53)38-27(46)22(33)4-2-10-36-30(34)39-43(50)51/h14-17,22-23H,2-13,33H2,1H3,(H,38,46)(H,47,48)(H3,34,36,39)(H3,35,37,40)/t16-,22-,23-/m0/s1
InChIKeyFSUDYZLRNBMGOS-GMWOSMDTSA-N
MW762.76 g/mol
LogP-0.58
Rot. Bonds16

About (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

(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 (PubChem CID 11182092) has the molecular formula C31H43FN12O10 and a molecular weight of 762.76 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11182092
Molecular FormulaC31H43FN12O10
Molecular Weight762.76 g/mol
Exact Mass762.32
IUPAC Name(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
SMILESC[C@H]1CCc2c(N3CCC(OC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C31H43FN12O10/c1-16-6-7-18-24-19(26(45)20(28(47)48)15-42(16)24)14-21(32)25(18)41-12-8-17(9-13-41)54-29(49)23(5-3-11-37-31(35)40-44(52)53)38-27(46)22(33)4-2-10-36-30(34)39-43(50)51/h14-17,22-23H,2-13,33H2,1H3,(H,38,46)(H,47,48)(H3,34,36,39)(H3,35,37,40)/t16-,22-,23-/m0/s1
InChIKeyFSUDYZLRNBMGOS-GMWOSMDTSA-N
XLogP-0.58
TPSA331.06 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.76
LogP ≤ 5-0.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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 (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 with MolForge

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Related Compounds

(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
(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
(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
(12R)-7-fluoro-8-[(3S)-3-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 93077281
(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
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
(2S)-2-amino-5-[[amino(nitramido)methylidene]amino]-N-[(2R)-1,4-diamino-1-oxobutan-2-yl]pentanamide
CID 46936229
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
7-[(3S)-3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 57282807
7-[3-(2-aminopropanoylamino)pyrrolidin-1-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid;hydrochloride
CID 67837321
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
8-amino-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid;hydrate
CID 70531830

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H]1CCc2c(N3CCC(OC(=O)[C@H](CCC/N=C(\N)N[N+](=O)[O-])NC(=O)[C@@H](N)CCC/N=C(\N)N[N+](=O)[O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (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?
The InChIKey is FSUDYZLRNBMGOS-GMWOSMDTSA-N. The full InChI is InChI=1S/C31H43FN12O10/c1-16-6-7-18-24-19(26(45)20(28(47)48)15-42(16)24)14-21(32)25(18)41-12-8-17(9-13-41)54-29(49)23(5-3-11-37-31(35)40-44(52)53)38-27(46)22(33)4-2-10-36-30(34)39-43(50)51/h14-17,22-23H,2-13,33H2,1H3,(H,38,46)(H,47,48)(H3,34,36,39)(H3,35,37,40)/t16-,22-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 762.76 g/mol, XLogP of -0.58, 16 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11182092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).