(2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

C45H82N6O12S2 — CID 158055058

IUPAC(2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)NC1CSCCN(CCN(C)C)C1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O.CO[C@@H](C(=O)NC1CSCCN(CCN(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C24H43N3O6S.C21H39N3O6S/c1-23(2,3)10-9-17-18(28)19(33-24(4,5)32-17)20(31-8)21(29)25-16-15-34-14-13-27(22(16)30)12-11-26(6)7;1-21(2,3)8-7-15(25)16(26)17(27)18(30-6)19(28)22-14-13-31-12-11-24(20(14)29)10-9-23(4)5/h9-10,16-20,28H,11-15H2,1-8H3,(H,25,29);7-8,14-18,25-27H,9-13H2,1-6H3,(H,22,28)/b10-9+;8-7+/t16?,17-,18+,19-,20-;14?,15-,16+,17-,18-/m11/s1
InChIKeyFJYGTNIUSMRLBH-RBLMKTLZSA-N
MW963.31 g/mol
LogP0.41
Rot. Bonds18

About (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide

(2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (PubChem CID 158055058) has the molecular formula C45H82N6O12S2 and a molecular weight of 963.31 g/mol. Its IUPAC name is (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.

Molecular Properties

Compound Name(2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
PubChem CID158055058
Molecular FormulaC45H82N6O12S2
Molecular Weight963.31 g/mol
Exact Mass962.54
IUPAC Name(2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide
SMILESCO[C@@H](C(=O)NC1CSCCN(CCN(C)C)C1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O.CO[C@@H](C(=O)NC1CSCCN(CCN(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C
InChIInChI=1S/C24H43N3O6S.C21H39N3O6S/c1-23(2,3)10-9-17-18(28)19(33-24(4,5)32-17)20(31-8)21(29)25-16-15-34-14-13-27(22(16)30)12-11-26(6)7;1-21(2,3)8-7-15(25)16(26)17(27)18(30-6)19(28)22-14-13-31-12-11-24(20(14)29)10-9-23(4)5/h9-10,16-20,28H,11-15H2,1-8H3,(H,25,29);7-8,14-18,25-27H,9-13H2,1-6H3,(H,22,28)/b10-9+;8-7+/t16?,17-,18+,19-,20-;14?,15-,16+,17-,18-/m11/s1
InChIKeyFJYGTNIUSMRLBH-RBLMKTLZSA-N
XLogP0.41
TPSA223.14 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500963.31
LogP ≤ 50.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The IUPAC name of (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide (CID 158055058) is (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide.
What is the SMILES notation for (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The canonical SMILES for (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is CO[C@@H](C(=O)NC1CSCCN(CCN(C)C)C1=O)[C@@H]1OC(C)(C)O[C@H](/C=C/C(C)(C)C)[C@@H]1O.CO[C@@H](C(=O)NC1CSCCN(CCN(C)C)C1=O)[C@H](O)[C@@H](O)[C@H](O)/C=C/C(C)(C)C.
What is the InChIKey of (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
The InChIKey is FJYGTNIUSMRLBH-RBLMKTLZSA-N. The full InChI is InChI=1S/C24H43N3O6S.C21H39N3O6S/c1-23(2,3)10-9-17-18(28)19(33-24(4,5)32-17)20(31-8)21(29)25-16-15-34-14-13-27(22(16)30)12-11-26(6)7;1-21(2,3)8-7-15(25)16(26)17(27)18(30-6)19(28)22-14-13-31-12-11-24(20(14)29)10-9-23(4)5/h9-10,16-20,28H,11-15H2,1-8H3,(H,25,29);7-8,14-18,25-27H,9-13H2,1-6H3,(H,22,28)/b10-9+;8-7+/t16?,17-,18+,19-,20-;14?,15-,16+,17-,18-/m11/s1.
What are the key properties of (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide?
(2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide has a molecular weight of 963.31 g/mol, XLogP of 0.41, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-2-[(4R,5S,6R)-6-[(E)-3,3-dimethylbut-1-enyl]-5-hydroxy-2,2-dimethyl-1,3-dioxan-4-yl]-2-methoxyacetamide;(E,2R,3R,4S,5R)-N-[4-[2-(dimethylamino)ethyl]-5-oxo-1,4-thiazepan-6-yl]-3,4,5-trihydroxy-2-methoxy-8,8-dimethylnon-6-enamide is sourced from PubChem (CID 158055058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).