(10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide

C18H26N6O5S — CID 163798162

IUPAC(10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide
SMILES[H]/N=C(\C=CN)NC(=O)c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C18H26N6O5S/c1-10-7-28-8-11-9-29-13-14(18(2,3)30(4,26)27)22-15(23-16(13)24(10)11)17(25)21-12(20)5-6-19/h5-6,10-11H,7-9,19H2,1-4H3,(H2,20,21,25)/t10-,11+/m1/s1
InChIKeyOSQDTZJDBMNUGL-MNOVXSKESA-N
MW438.51 g/mol
LogP-0.08
Rot. Bonds4

About (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide

(10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide (PubChem CID 163798162) has the molecular formula C18H26N6O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide.

Molecular Properties

Compound Name(10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide
PubChem CID163798162
Molecular FormulaC18H26N6O5S
Molecular Weight438.51 g/mol
Exact Mass438.17
IUPAC Name(10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide
SMILES[H]/N=C(\C=CN)NC(=O)c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIInChI=1S/C18H26N6O5S/c1-10-7-28-8-11-9-29-13-14(18(2,3)30(4,26)27)22-15(23-16(13)24(10)11)17(25)21-12(20)5-6-19/h5-6,10-11H,7-9,19H2,1-4H3,(H2,20,21,25)/t10-,11+/m1/s1
InChIKeyOSQDTZJDBMNUGL-MNOVXSKESA-N
XLogP-0.08
TPSA160.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
The IUPAC name of (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide (CID 163798162) is (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide.
What is the SMILES notation for (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
The canonical SMILES for (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide is [H]/N=C(\C=CN)NC(=O)c1nc2c(c(C(C)(C)S(C)(=O)=O)n1)OC[C@@H]1COC[C@@H](C)N21.
What is the InChIKey of (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
The InChIKey is OSQDTZJDBMNUGL-MNOVXSKESA-N. The full InChI is InChI=1S/C18H26N6O5S/c1-10-7-28-8-11-9-29-13-14(18(2,3)30(4,26)27)22-15(23-16(13)24(10)11)17(25)21-12(20)5-6-19/h5-6,10-11H,7-9,19H2,1-4H3,(H2,20,21,25)/t10-,11+/m1/s1.
What are the key properties of (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide?
(10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide has a molecular weight of 438.51 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14R)-N-(3-aminoprop-2-enimidoyl)-14-methyl-6-(2-methylsulfonylpropan-2-yl)-8,12-dioxa-1,3,5-triazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-4-carboxamide is sourced from PubChem (CID 163798162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).