(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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

C26H36N8O4 — CID 10239456

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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)CN(C)C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C26H36N8O4/c1-5-15(2)22(30-21(35)14-33(3)4)25(37)29-19-10-9-16-7-6-8-17-11-20(34(23(16)17)26(19)38)24(36)27-12-18-13-28-32-31-18/h6-8,13,15,19-20,22H,5,9-12,14H2,1-4H3,(H,27,36)(H,29,37)(H,30,35)(H,28,31,32)/t15-,19-,20-,22-/m0/s1
InChIKeyWAXWUDXQZRMVKQ-CUBKBFNLSA-N
MW524.63 g/mol
LogP-0.10
Rot. Bonds10

About (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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 10239456) has the molecular formula C26H36N8O4 and a molecular weight of 524.63 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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 CID10239456
Molecular FormulaC26H36N8O4
Molecular Weight524.63 g/mol
Exact Mass524.29
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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)CN(C)C)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C26H36N8O4/c1-5-15(2)22(30-21(35)14-33(3)4)25(37)29-19-10-9-16-7-6-8-17-11-20(34(23(16)17)26(19)38)24(36)27-12-18-13-28-32-31-18/h6-8,13,15,19-20,22H,5,9-12,14H2,1-4H3,(H,27,36)(H,29,37)(H,30,35)(H,28,31,32)/t15-,19-,20-,22-/m0/s1
InChIKeyWAXWUDXQZRMVKQ-CUBKBFNLSA-N
XLogP-0.10
TPSA152.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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 10239456) is (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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)CN(C)C)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-(dimethylamino)acetyl]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 WAXWUDXQZRMVKQ-CUBKBFNLSA-N. The full InChI is InChI=1S/C26H36N8O4/c1-5-15(2)22(30-21(35)14-33(3)4)25(37)29-19-10-9-16-7-6-8-17-11-20(34(23(16)17)26(19)38)24(36)27-12-18-13-28-32-31-18/h6-8,13,15,19-20,22H,5,9-12,14H2,1-4H3,(H,27,36)(H,29,37)(H,30,35)(H,28,31,32)/t15-,19-,20-,22-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]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-(dimethylamino)acetyl]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 524.63 g/mol, XLogP of -0.10, 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-(dimethylamino)acetyl]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 10239456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).