(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

C24H32FN3O6 — CID 139416038

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C24H32FN3O6/c1-3-14(2)20(27-19(29)13-34-11-5-10-25)22(30)26-17-9-8-15-6-4-7-16-12-18(24(32)33)28(21(15)16)23(17)31/h4,6-7,14,17-18,20H,3,5,8-13H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)/t14-,17-,18-,20-/m0/s1
InChIKeyKZBSSFREYQJJTD-RNVRALISSA-N
MW477.53 g/mol
LogP1.37
Rot. Bonds11

About (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid

(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (PubChem CID 139416038) has the molecular formula C24H32FN3O6 and a molecular weight of 477.53 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
PubChem CID139416038
Molecular FormulaC24H32FN3O6
Molecular Weight477.53 g/mol
Exact Mass477.23
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
SMILESCC[C@H](C)[C@H](NC(=O)COCCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3
InChIInChI=1S/C24H32FN3O6/c1-3-14(2)20(27-19(29)13-34-11-5-10-25)22(30)26-17-9-8-15-6-4-7-16-12-18(24(32)33)28(21(15)16)23(17)31/h4,6-7,14,17-18,20H,3,5,8-13H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)/t14-,17-,18-,20-/m0/s1
InChIKeyKZBSSFREYQJJTD-RNVRALISSA-N
XLogP1.37
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid with MolForge

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Related Compounds

(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-6-(hydroxymethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317510
[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid
CID 155326230
(2S,11R)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
CID 155317386
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxylic acid
CID 155317565
(2S,11S)-N-[(4-chlorophenyl)methyl]-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155644014
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3-hydroxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155317418
(2S,11S)-11-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317559
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-(pyrimidin-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10128179
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10127999
(2S,11S)-11-[(2-benzamido-4,4,4-trifluoro-3-methylbutanoyl)amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317578
(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10239456
(2S,11S)-11-[[(2S)-2-[(3-fluorobenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 155317295

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid (CID 139416038) is (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is CC[C@H](C)[C@H](NC(=O)COCCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
The InChIKey is KZBSSFREYQJJTD-RNVRALISSA-N. The full InChI is InChI=1S/C24H32FN3O6/c1-3-14(2)20(27-19(29)13-34-11-5-10-25)22(30)26-17-9-8-15-6-4-7-16-12-18(24(32)33)28(21(15)16)23(17)31/h4,6-7,14,17-18,20H,3,5,8-13H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)/t14-,17-,18-,20-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid?
(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid has a molecular weight of 477.53 g/mol, XLogP of 1.37, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid is sourced from PubChem (CID 139416038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).