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

C22H39ClN2O5S — CID 174087294

IUPAC(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-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]3C[C@@H](CC(C)C)CCO[C@H]32)[C@H](C)Cl)C[C@@H](O)C1O
InChIInChI=1S/C22H39ClN2O5S/c1-11(2)7-13-5-6-29-20-14(8-13)10-24-18(20)21(28)25-17(12(3)23)16-9-15(26)19(27)22(30-16)31-4/h11-20,22,24,26-27H,5-10H2,1-4H3,(H,25,28)/t12-,13+,14-,15+,16-,17+,18-,19?,20+,22?/m0/s1
InChIKeyXBJBDYWVHNNXET-NZSFUUOYSA-N
MW479.08 g/mol
LogP1.73
Rot. Bonds7

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

(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 174087294) has the molecular formula C22H39ClN2O5S and a molecular weight of 479.08 g/mol. Its IUPAC name is (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID174087294
Molecular FormulaC22H39ClN2O5S
Molecular Weight479.08 g/mol
Exact Mass478.23
IUPAC Name(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-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]3C[C@@H](CC(C)C)CCO[C@H]32)[C@H](C)Cl)C[C@@H](O)C1O
InChIInChI=1S/C22H39ClN2O5S/c1-11(2)7-13-5-6-29-20-14(8-13)10-24-18(20)21(28)25-17(12(3)23)16-9-15(26)19(27)22(30-16)31-4/h11-20,22,24,26-27H,5-10H2,1-4H3,(H,25,28)/t12-,13+,14-,15+,16-,17+,18-,19?,20+,22?/m0/s1
InChIKeyXBJBDYWVHNNXET-NZSFUUOYSA-N
XLogP1.73
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.08
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1S,2S)-2-[4-(piperazin-1-ylmethyl)phenyl]sulfanyl-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 170006775
(4S,5aS,8S,8aR)-N-[(3R)-3-hydroxy-2-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]butyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 163981988
(4S,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R,5R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2,2-dimethylpropyl)-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
CID 168819803
(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
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
(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
(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
(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
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,4R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(4-isocyanophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide;methane
CID 158535053
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

Frequently Asked Questions

What is the IUPAC name of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 174087294) is (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-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]3C[C@@H](CC(C)C)CCO[C@H]32)[C@H](C)Cl)C[C@@H](O)C1O.
What is the InChIKey of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is XBJBDYWVHNNXET-NZSFUUOYSA-N. The full InChI is InChI=1S/C22H39ClN2O5S/c1-11(2)7-13-5-6-29-20-14(8-13)10-24-18(20)21(28)25-17(12(3)23)16-9-15(26)19(27)22(30-16)31-4/h11-20,22,24,26-27H,5-10H2,1-4H3,(H,25,28)/t12-,13+,14-,15+,16-,17+,18-,19?,20+,22?/m0/s1.
What are the key properties of (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 479.08 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2S,4R)-4,5-dihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 174087294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).