(2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide

C31H42N2O6S — CID 69065975

IUPAC(2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide
SMILESCO[C@@H](C(=O)NC1CSCCN(Cc2ccc3ccccc3c2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@@H]1O
InChIInChI=1S/C31H42N2O6S/c1-30(2,3)14-13-24-25(34)26(39-31(4,5)38-24)27(37-6)28(35)32-23-19-40-16-15-33(29(23)36)18-20-11-12-21-9-7-8-10-22(21)17-20/h7-14,17,23-27,34H,15-16,18-19H2,1-6H3,(H,32,35)/t23?,24-,25+,26-,27-/m1/s1
InChIKeyGXCBWWRBXOEMNR-BBGUVUNVSA-N
MW570.75 g/mol
LogP3.90
Rot. Bonds7

About (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide

(2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide (PubChem CID 69065975) has the molecular formula C31H42N2O6S and a molecular weight of 570.75 g/mol. Its IUPAC name is (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide.

Molecular Properties

Compound Name(2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide
PubChem CID69065975
Molecular FormulaC31H42N2O6S
Molecular Weight570.75 g/mol
Exact Mass570.28
IUPAC Name(2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide
SMILESCO[C@@H](C(=O)NC1CSCCN(Cc2ccc3ccccc3c2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@@H]1O
InChIInChI=1S/C31H42N2O6S/c1-30(2,3)14-13-24-25(34)26(39-31(4,5)38-24)27(37-6)28(35)32-23-19-40-16-15-33(29(23)36)18-20-11-12-21-9-7-8-10-22(21)17-20/h7-14,17,23-27,34H,15-16,18-19H2,1-6H3,(H,32,35)/t23?,24-,25+,26-,27-/m1/s1
InChIKeyGXCBWWRBXOEMNR-BBGUVUNVSA-N
XLogP3.90
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.75
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide?
The IUPAC name of (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide (CID 69065975) is (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide.
What is the SMILES notation for (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide?
The canonical SMILES for (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide is CO[C@@H](C(=O)NC1CSCCN(Cc2ccc3ccccc3c2)C1=O)[C@@H]1OC(C)(C)O[C@H](C=CC(C)(C)C)[C@@H]1O.
What is the InChIKey of (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide?
The InChIKey is GXCBWWRBXOEMNR-BBGUVUNVSA-N. The full InChI is InChI=1S/C31H42N2O6S/c1-30(2,3)14-13-24-25(34)26(39-31(4,5)38-24)27(37-6)28(35)32-23-19-40-16-15-33(29(23)36)18-20-11-12-21-9-7-8-10-22(21)17-20/h7-14,17,23-27,34H,15-16,18-19H2,1-6H3,(H,32,35)/t23?,24-,25+,26-,27-/m1/s1.
What are the key properties of (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide?
(2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide has a molecular weight of 570.75 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5S,6R)-6-(3,3-dimethylbut-1-enyl)-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxy-N-[4-(naphthalen-2-ylmethyl)-5-oxo-1,4-thiazepan-6-yl]acetamide is sourced from PubChem (CID 69065975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).