(2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C23H28FN7O4 — CID 155326138

IUPAC(2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)CF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C23H28FN7O4/c1-12(2)19(28-18(32)9-24)22(34)27-16-7-6-13-4-3-5-14-8-17(31(20(13)14)23(16)35)21(33)25-10-15-11-26-30-29-15/h3-5,11-12,16-17,19H,6-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)(H,26,29,30)/t16-,17-,19-/m0/s1
InChIKeyKHWHJCICQAWOCU-LNLFQRSKSA-N
MW485.52 g/mol
LogP-0.08
Rot. Bonds8

About (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 155326138) has the molecular formula C23H28FN7O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155326138
Molecular FormulaC23H28FN7O4
Molecular Weight485.52 g/mol
Exact Mass485.22
IUPAC Name(2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(C)[C@H](NC(=O)CF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C23H28FN7O4/c1-12(2)19(28-18(32)9-24)22(34)27-16-7-6-13-4-3-5-14-8-17(31(20(13)14)23(16)35)21(33)25-10-15-11-26-30-29-15/h3-5,11-12,16-17,19H,6-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)(H,26,29,30)/t16-,17-,19-/m0/s1
InChIKeyKHWHJCICQAWOCU-LNLFQRSKSA-N
XLogP-0.08
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-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)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326138) is (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-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)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC(C)[C@H](NC(=O)CF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is KHWHJCICQAWOCU-LNLFQRSKSA-N. The full InChI is InChI=1S/C23H28FN7O4/c1-12(2)19(28-18(32)9-24)22(34)27-16-7-6-13-4-3-5-14-8-17(31(20(13)14)23(16)35)21(33)25-10-15-11-26-30-29-15/h3-5,11-12,16-17,19H,6-10H2,1-2H3,(H,25,33)(H,27,34)(H,28,32)(H,26,29,30)/t16-,17-,19-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of -0.08, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-[(2-fluoroacetyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 155326138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).