(2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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

C24H30FN7O4 — CID 155326065

IUPAC(2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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
SMILESCC[C@H](C)[C@H](NC(=O)CF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C24H30FN7O4/c1-3-13(2)20(29-19(33)10-25)23(35)28-17-8-7-14-5-4-6-15-9-18(32(21(14)15)24(17)36)22(34)26-11-16-12-27-31-30-16/h4-6,12-13,17-18,20H,3,7-11H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)(H,27,30,31)/t13-,17-,18-,20-/m0/s1
InChIKeyKMUWGWVUTNMKEN-RMXWXBJUSA-N
MW499.55 g/mol
LogP0.31
Rot. Bonds9

About (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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

(2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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 (PubChem CID 155326065) has the molecular formula C24H30FN7O4 and a molecular weight of 499.55 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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
PubChem CID155326065
Molecular FormulaC24H30FN7O4
Molecular Weight499.55 g/mol
Exact Mass499.23
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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
SMILESCC[C@H](C)[C@H](NC(=O)CF)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C24H30FN7O4/c1-3-13(2)20(29-19(33)10-25)23(35)28-17-8-7-14-5-4-6-15-9-18(32(21(14)15)24(17)36)22(34)26-11-16-12-27-31-30-16/h4-6,12-13,17-18,20H,3,7-11H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)(H,27,30,31)/t13-,17-,18-,20-/m0/s1
InChIKeyKMUWGWVUTNMKEN-RMXWXBJUSA-N
XLogP0.31
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 50.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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 155326065) is (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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 is CC[C@H](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,3S)-2-[(2-fluoroacetyl)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?
The InChIKey is KMUWGWVUTNMKEN-RMXWXBJUSA-N. The full InChI is InChI=1S/C24H30FN7O4/c1-3-13(2)20(29-19(33)10-25)23(35)28-17-8-7-14-5-4-6-15-9-18(32(21(14)15)24(17)36)22(34)26-11-16-12-27-31-30-16/h4-6,12-13,17-18,20H,3,7-11H2,1-2H3,(H,26,34)(H,28,35)(H,29,33)(H,27,30,31)/t13-,17-,18-,20-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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?
(2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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 has a molecular weight of 499.55 g/mol, XLogP of 0.31, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[(2-fluoroacetyl)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 is sourced from PubChem (CID 155326065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).