(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

C30H36ClFN4O5 — CID 155644014

IUPAC(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
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C3
InChIInChI=1S/C30H36ClFN4O5/c1-3-18(2)26(35-25(37)17-41-14-13-32)29(39)34-23-12-9-20-5-4-6-21-15-24(36(27(20)21)30(23)40)28(38)33-16-19-7-10-22(31)11-8-19/h4-8,10-11,18,23-24,26H,3,9,12-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t18-,23-,24-,26-/m0/s1
InChIKeyDZEFKCMOGRIGGQ-UJRCAEAVSA-N
MW587.09 g/mol
LogP2.86
Rot. Bonds12

About (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

(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 (PubChem CID 155644014) has the molecular formula C30H36ClFN4O5 and a molecular weight of 587.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155644014
Molecular FormulaC30H36ClFN4O5
Molecular Weight587.09 g/mol
Exact Mass586.24
IUPAC Name(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
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C3
InChIInChI=1S/C30H36ClFN4O5/c1-3-18(2)26(35-25(37)17-41-14-13-32)29(39)34-23-12-9-20-5-4-6-21-15-24(36(27(20)21)30(23)40)28(38)33-16-19-7-10-22(31)11-8-19/h4-8,10-11,18,23-24,26H,3,9,12-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t18-,23-,24-,26-/m0/s1
InChIKeyDZEFKCMOGRIGGQ-UJRCAEAVSA-N
XLogP2.86
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.09
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1ccc(Cl)cc1)C3.
What is the InChIKey of (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?
The InChIKey is DZEFKCMOGRIGGQ-UJRCAEAVSA-N. The full InChI is InChI=1S/C30H36ClFN4O5/c1-3-18(2)26(35-25(37)17-41-14-13-32)29(39)34-23-12-9-20-5-4-6-21-15-24(36(27(20)21)30(23)40)28(38)33-16-19-7-10-22(31)11-8-19/h4-8,10-11,18,23-24,26H,3,9,12-17H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t18-,23-,24-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.09 g/mol, XLogP of 2.86, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155644014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).