(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide

C25H37N5O7S — CID 134552869

IUPAC(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide
SMILESC=C(OC)/C(=C(\CC)OC)n1c(NS(=O)(=O)[C@@H](C)CN2C(=O)CCC[C@@H]2COC)nnc1-c1ccc(C)o1
InChIInChI=1S/C25H37N5O7S/c1-8-20(36-7)23(18(4)35-6)30-24(21-13-12-16(2)37-21)26-27-25(30)28-38(32,33)17(3)14-29-19(15-34-5)10-9-11-22(29)31/h12-13,17,19H,4,8-11,14-15H2,1-3,5-7H3,(H,27,28)/b23-20-/t17-,19+/m0/s1
InChIKeyCGNNHRAJLXWURB-CVTKYQGISA-N
MW551.67 g/mol
LogP3.39
Rot. Bonds13

About (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide

(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide (PubChem CID 134552869) has the molecular formula C25H37N5O7S and a molecular weight of 551.67 g/mol. Its IUPAC name is (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide
PubChem CID134552869
Molecular FormulaC25H37N5O7S
Molecular Weight551.67 g/mol
Exact Mass551.24
IUPAC Name(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide
SMILESC=C(OC)/C(=C(\CC)OC)n1c(NS(=O)(=O)[C@@H](C)CN2C(=O)CCC[C@@H]2COC)nnc1-c1ccc(C)o1
InChIInChI=1S/C25H37N5O7S/c1-8-20(36-7)23(18(4)35-6)30-24(21-13-12-16(2)37-21)26-27-25(30)28-38(32,33)17(3)14-29-19(15-34-5)10-9-11-22(29)31/h12-13,17,19H,4,8-11,14-15H2,1-3,5-7H3,(H,27,28)/b23-20-/t17-,19+/m0/s1
InChIKeyCGNNHRAJLXWURB-CVTKYQGISA-N
XLogP3.39
TPSA138.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.67
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide (CID 134552869) is (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide is C=C(OC)/C(=C(\CC)OC)n1c(NS(=O)(=O)[C@@H](C)CN2C(=O)CCC[C@@H]2COC)nnc1-c1ccc(C)o1.
What is the InChIKey of (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide?
The InChIKey is CGNNHRAJLXWURB-CVTKYQGISA-N. The full InChI is InChI=1S/C25H37N5O7S/c1-8-20(36-7)23(18(4)35-6)30-24(21-13-12-16(2)37-21)26-27-25(30)28-38(32,33)17(3)14-29-19(15-34-5)10-9-11-22(29)31/h12-13,17,19H,4,8-11,14-15H2,1-3,5-7H3,(H,27,28)/b23-20-/t17-,19+/m0/s1.
What are the key properties of (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide?
(2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide has a molecular weight of 551.67 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(3Z)-2,4-dimethoxyhexa-1,3-dien-3-yl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-[(2R)-2-(methoxymethyl)-6-oxopiperidin-1-yl]propane-2-sulfonamide is sourced from PubChem (CID 134552869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).