(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide

C26H35FN8O5 — CID 155326174

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CN(C)c2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C26H35FN8O5/c1-4-15(2)22(31-21(36)14-40-9-8-27)25(38)30-18-13-34(3)19-7-5-6-16-10-20(35(23(16)19)26(18)39)24(37)28-11-17-12-29-33-32-17/h5-7,12,15,18,20,22H,4,8-11,13-14H2,1-3H3,(H,28,37)(H,30,38)(H,31,36)(H,29,32,33)/t15-,18-,20-,22-/m0/s1
InChIKeyNWKLCKILYPVLRZ-LYKNXKPOSA-N
MW558.62 g/mol
LogP-0.17
Rot. Bonds12

About (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide (PubChem CID 155326174) has the molecular formula C26H35FN8O5 and a molecular weight of 558.62 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
PubChem CID155326174
Molecular FormulaC26H35FN8O5
Molecular Weight558.62 g/mol
Exact Mass558.27
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CN(C)c2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C26H35FN8O5/c1-4-15(2)22(31-21(36)14-40-9-8-27)25(38)30-18-13-34(3)19-7-5-6-16-10-20(35(23(16)19)26(18)39)24(37)28-11-17-12-29-33-32-17/h5-7,12,15,18,20,22H,4,8-11,13-14H2,1-3H3,(H,28,37)(H,30,38)(H,31,36)(H,29,32,33)/t15-,18-,20-,22-/m0/s1
InChIKeyNWKLCKILYPVLRZ-LYKNXKPOSA-N
XLogP-0.17
TPSA161.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.62
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-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-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide (CID 155326174) is (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide is CC[C@H](C)[C@H](NC(=O)COCCF)C(=O)N[C@H]1CN(C)c2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
The InChIKey is NWKLCKILYPVLRZ-LYKNXKPOSA-N. The full InChI is InChI=1S/C26H35FN8O5/c1-4-15(2)22(31-21(36)14-40-9-8-27)25(38)30-18-13-34(3)19-7-5-6-16-10-20(35(23(16)19)26(18)39)24(37)28-11-17-12-29-33-32-17/h5-7,12,15,18,20,22H,4,8-11,13-14H2,1-3H3,(H,28,37)(H,30,38)(H,31,36)(H,29,32,33)/t15-,18-,20-,22-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide has a molecular weight of 558.62 g/mol, XLogP of -0.17, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-9-methyl-12-oxo-N-(2H-triazol-4-ylmethyl)-1,9-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-carboxamide is sourced from PubChem (CID 155326174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).