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

C29H34F2N8O3 — CID 90421363

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)NC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C29H34F2N8O3/c1-3-16(2)22(34-25(40)13-18-7-5-9-20(30)26(18)31)14-32-21-11-10-17-6-4-8-19-12-23(39(27(17)19)29(21)42)28(41)33-15-24-35-37-38-36-24/h4-9,16,21-23,32H,3,10-15H2,1-2H3,(H,33,41)(H,34,40)(H,35,36,37,38)/t16-,21-,22+,23-/m0/s1
InChIKeyNZTNIWDDKDILOX-YWQVJIEVSA-N
MW580.64 g/mol
LogP1.73
Rot. Bonds11

About (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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-methylpentyl]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 90421363) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID90421363
Molecular FormulaC29H34F2N8O3
Molecular Weight580.64 g/mol
Exact Mass580.27
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)NC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C29H34F2N8O3/c1-3-16(2)22(34-25(40)13-18-7-5-9-20(30)26(18)31)14-32-21-11-10-17-6-4-8-19-12-23(39(27(17)19)29(21)42)28(41)33-15-24-35-37-38-36-24/h4-9,16,21-23,32H,3,10-15H2,1-2H3,(H,33,41)(H,34,40)(H,35,36,37,38)/t16-,21-,22+,23-/m0/s1
InChIKeyNZTNIWDDKDILOX-YWQVJIEVSA-N
XLogP1.73
TPSA145.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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-methylpentyl]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-methylpentyl]amino]-12-oxo-N-(2H-tetrazol-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 90421363) is (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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-methylpentyl]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-methylpentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1nn[nH]n1)C3)NC(=O)Cc1cccc(F)c1F.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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 NZTNIWDDKDILOX-YWQVJIEVSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c1-3-16(2)22(34-25(40)13-18-7-5-9-20(30)26(18)31)14-32-21-11-10-17-6-4-8-19-12-23(39(27(17)19)29(21)42)28(41)33-15-24-35-37-38-36-24/h4-9,16,21-23,32H,3,10-15H2,1-2H3,(H,33,41)(H,34,40)(H,35,36,37,38)/t16-,21-,22+,23-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(2,3-difluorophenyl)acetyl]amino]-3-methylpentyl]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-methylpentyl]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 580.64 g/mol, XLogP of 1.73, 11 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-methylpentyl]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 90421363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).