(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C19H34N2O6S — CID 163678905

IUPAC(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3CCCCO[C@@H]32)C(C)C)C(O)C(O)[C@H]1O
InChIInChI=1S/C19H34N2O6S/c1-9(2)11(17-14(23)13(22)15(24)19(27-17)28-3)21-18(25)12-16-10(8-20-12)6-4-5-7-26-16/h9-17,19-20,22-24H,4-8H2,1-3H3,(H,21,25)/t10-,11+,12-,13?,14?,15+,16-,17+,19?/m0/s1
InChIKeyJJDCYKCWQHQZOZ-NEDTXHBMSA-N
MW418.56 g/mol
LogP-0.55
Rot. Bonds5

About (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 163678905) has the molecular formula C19H34N2O6S and a molecular weight of 418.56 g/mol. Its IUPAC name is (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID163678905
Molecular FormulaC19H34N2O6S
Molecular Weight418.56 g/mol
Exact Mass418.21
IUPAC Name(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3CCCCO[C@@H]32)C(C)C)C(O)C(O)[C@H]1O
InChIInChI=1S/C19H34N2O6S/c1-9(2)11(17-14(23)13(22)15(24)19(27-17)28-3)21-18(25)12-16-10(8-20-12)6-4-5-7-26-16/h9-17,19-20,22-24H,4-8H2,1-3H3,(H,21,25)/t10-,11+,12-,13?,14?,15+,16-,17+,19?/m0/s1
InChIKeyJJDCYKCWQHQZOZ-NEDTXHBMSA-N
XLogP-0.55
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 5-0.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(5aS,8aR)-N-[(1R,2S)-2-amino-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 170008875
(4R,5aS,8S,8aR)-4-(1-methylpiperidin-4-yl)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 161410435
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-methyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-8-carboxamide
CID 137487293
(3S,4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487140
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-3,4-dihydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487155
3-(2-cyclopropylethyl)-N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]azetidine-2-carboxamide
CID 11315627
2-[(5aR,8S,8aR)-8-[[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]carbamoyl]-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepin-4-yl]acetic acid
CID 142528592
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(4-methylphenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 155631064
(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[3-(dimethylamino)propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 166855830
(5aR,8S,8aR)-8-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-N-ethyl-2,3,5,5a,6,7,8,8a-octahydropyrrolo[3,4-f][1,4]oxazepine-4,8-dicarboxamide
CID 137487075
N-[2-methyl-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3-pentylazetidine-2-carboxamide
CID 11269708
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487177

Frequently Asked Questions

What is the IUPAC name of (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 163678905) is (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3CCCCO[C@@H]32)C(C)C)C(O)C(O)[C@H]1O.
What is the InChIKey of (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is JJDCYKCWQHQZOZ-NEDTXHBMSA-N. The full InChI is InChI=1S/C19H34N2O6S/c1-9(2)11(17-14(23)13(22)15(24)19(27-17)28-3)21-18(25)12-16-10(8-20-12)6-4-5-7-26-16/h9-17,19-20,22-24H,4-8H2,1-3H3,(H,21,25)/t10-,11+,12-,13?,14?,15+,16-,17+,19?/m0/s1.
What are the key properties of (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 418.56 g/mol, XLogP of -0.55, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S,8aS)-N-[(1R)-2-methyl-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 163678905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).