(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C29H32F2N8O4 — CID 10240034

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cccc(F)c1F)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3
InChIInChI=1S/C29H32F2N8O4/c1-3-15(2)25(34-23(40)13-17-7-5-9-19(30)24(17)31)28(42)33-20-11-10-16-6-4-8-18-12-21(39(26(16)18)29(20)43)27(41)32-14-22-35-37-38-36-22/h4-9,15,20-21,25H,3,10-14H2,1-2H3,(H,32,41)(H,33,42)(H,34,40)(H,35,36,37,38)/t15-,20-,21-,25-/m0/s1
InChIKeyDDIAIDZDUQUMHE-BAMHEFAISA-N
MW594.62 g/mol
LogP1.26
Rot. Bonds10

About (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 10240034) has the molecular formula C29H32F2N8O4 and a molecular weight of 594.62 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID10240034
Molecular FormulaC29H32F2N8O4
Molecular Weight594.62 g/mol
Exact Mass594.25
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1cccc(F)c1F)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3
InChIInChI=1S/C29H32F2N8O4/c1-3-15(2)25(34-23(40)13-17-7-5-9-19(30)24(17)31)28(42)33-20-11-10-16-6-4-8-18-12-21(39(26(16)18)29(20)43)27(41)32-14-22-35-37-38-36-22/h4-9,15,20-21,25H,3,10-14H2,1-2H3,(H,32,41)(H,33,42)(H,34,40)(H,35,36,37,38)/t15-,20-,21-,25-/m0/s1
InChIKeyDDIAIDZDUQUMHE-BAMHEFAISA-N
XLogP1.26
TPSA162.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-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)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10240034) is (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC[C@H](C)[C@H](NC(=O)Cc1cccc(F)c1F)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is DDIAIDZDUQUMHE-BAMHEFAISA-N. The full InChI is InChI=1S/C29H32F2N8O4/c1-3-15(2)25(34-23(40)13-17-7-5-9-19(30)24(17)31)28(42)33-20-11-10-16-6-4-8-18-12-21(39(26(16)18)29(20)43)27(41)32-14-22-35-37-38-36-22/h4-9,15,20-21,25H,3,10-14H2,1-2H3,(H,32,41)(H,33,42)(H,34,40)(H,35,36,37,38)/t15-,20-,21-,25-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 594.62 g/mol, XLogP of 1.26, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 10240034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).