(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

C26H38ClN3O6S — CID 158535053

IUPAC(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
SMILESC.[C-]#[N+]c1ccc([C@H]2CCO[C@@H]3[C@H](CN[C@@H]3C(=O)N[C@H]([C@H](C)Cl)[C@H]3OC(SC)[C@H](O)[C@H](O)C3O)C2)cc1
InChIInChI=1S/C25H34ClN3O6S.CH4/c1-12(26)17(23-20(31)19(30)21(32)25(35-23)36-3)29-24(33)18-22-15(11-28-18)10-14(8-9-34-22)13-4-6-16(27-2)7-5-13;/h4-7,12,14-15,17-23,25,28,30-32H,8-11H2,1,3H3,(H,29,33);1H4/t12-,14-,15-,17+,18-,19+,20?,21+,22+,23+,25?;/m0./s1
InChIKeyHNVMTPZPCPHPIY-OHFDFBHHSA-N
MW556.13 g/mol
LogP2.01
Rot. Bonds6

About (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

(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 (PubChem CID 158535053) has the molecular formula C26H38ClN3O6S and a molecular weight of 556.13 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158535053
Molecular FormulaC26H38ClN3O6S
Molecular Weight556.13 g/mol
Exact Mass555.22
IUPAC Name(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
SMILESC.[C-]#[N+]c1ccc([C@H]2CCO[C@@H]3[C@H](CN[C@@H]3C(=O)N[C@H]([C@H](C)Cl)[C@H]3OC(SC)[C@H](O)[C@H](O)C3O)C2)cc1
InChIInChI=1S/C25H34ClN3O6S.CH4/c1-12(26)17(23-20(31)19(30)21(32)25(35-23)36-3)29-24(33)18-22-15(11-28-18)10-14(8-9-34-22)13-4-6-16(27-2)7-5-13;/h4-7,12,14-15,17-23,25,28,30-32H,8-11H2,1,3H3,(H,29,33);1H4/t12-,14-,15-,17+,18-,19+,20?,21+,22+,23+,25?;/m0./s1
InChIKeyHNVMTPZPCPHPIY-OHFDFBHHSA-N
XLogP2.01
TPSA124.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.13
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.[C-]#[N+]c1ccc([C@H]2CCO[C@@H]3[C@H](CN[C@@H]3C(=O)N[C@H]([C@H](C)Cl)[C@H]3OC(SC)[C@H](O)[C@H](O)C3O)C2)cc1.
What is the InChIKey of (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?
The InChIKey is HNVMTPZPCPHPIY-OHFDFBHHSA-N. The full InChI is InChI=1S/C25H34ClN3O6S.CH4/c1-12(26)17(23-20(31)19(30)21(32)25(35-23)36-3)29-24(33)18-22-15(11-28-18)10-14(8-9-34-22)13-4-6-16(27-2)7-5-13;/h4-7,12,14-15,17-23,25,28,30-32H,8-11H2,1,3H3,(H,29,33);1H4/t12-,14-,15-,17+,18-,19+,20?,21+,22+,23+,25?;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 556.13 g/mol, XLogP of 2.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158535053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).