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

C24H33N7O3 — CID 90421871

IUPAC(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)NC(C)=O
InChIInChI=1S/C24H33N7O3/c1-4-14(2)20(28-15(3)32)13-25-19-9-8-16-6-5-7-17-10-21(31(22(16)17)24(19)34)23(33)26-11-18-12-27-30-29-18/h5-7,12,14,19-21,25H,4,8-11,13H2,1-3H3,(H,26,33)(H,28,32)(H,27,29,30)/t14-,19-,20+,21-/m0/s1
InChIKeyYSTJTUCDPPSJMT-VJICWTENSA-N
MW467.57 g/mol
LogP0.83
Rot. Bonds9

About (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]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 90421871) has the molecular formula C24H33N7O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID90421871
Molecular FormulaC24H33N7O3
Molecular Weight467.57 g/mol
Exact Mass467.26
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)NC(C)=O
InChIInChI=1S/C24H33N7O3/c1-4-14(2)20(28-15(3)32)13-25-19-9-8-16-6-5-7-17-10-21(31(22(16)17)24(19)34)23(33)26-11-18-12-27-30-29-18/h5-7,12,14,19-21,25H,4,8-11,13H2,1-3H3,(H,26,33)(H,28,32)(H,27,29,30)/t14-,19-,20+,21-/m0/s1
InChIKeyYSTJTUCDPPSJMT-VJICWTENSA-N
XLogP0.83
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 90421871) is (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)NC(C)=O.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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 YSTJTUCDPPSJMT-VJICWTENSA-N. The full InChI is InChI=1S/C24H33N7O3/c1-4-14(2)20(28-15(3)32)13-25-19-9-8-16-6-5-7-17-10-21(31(22(16)17)24(19)34)23(33)26-11-18-12-27-30-29-18/h5-7,12,14,19-21,25H,4,8-11,13H2,1-3H3,(H,26,33)(H,28,32)(H,27,29,30)/t14-,19-,20+,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentyl]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-acetamido-3-methylpentyl]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 467.57 g/mol, XLogP of 0.83, 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-acetamido-3-methylpentyl]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 90421871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).