(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide

C24H41ClN2O6S — CID 170006555

IUPAC(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@@H]2[C@@H]3OCCC(C4CCCC4)C[C@H]3CN2C)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C24H41ClN2O6S/c1-12(25)16(22-19(29)18(28)20(30)24(33-22)34-3)26-23(31)17-21-15(11-27(17)2)10-14(8-9-32-21)13-6-4-5-7-13/h12-22,24,28-30H,4-11H2,1-3H3,(H,26,31)/t12-,14?,15-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeyJNJWIYNCTPIKOV-NFDIFGPASA-N
MW521.12 g/mol
LogP1.18
Rot. Bonds6

About (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide

(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 170006555) has the molecular formula C24H41ClN2O6S and a molecular weight of 521.12 g/mol. Its IUPAC name is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID170006555
Molecular FormulaC24H41ClN2O6S
Molecular Weight521.12 g/mol
Exact Mass520.24
IUPAC Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1OC([C@H](NC(=O)[C@@H]2[C@@H]3OCCC(C4CCCC4)C[C@H]3CN2C)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C24H41ClN2O6S/c1-12(25)16(22-19(29)18(28)20(30)24(33-22)34-3)26-23(31)17-21-15(11-27(17)2)10-14(8-9-32-21)13-6-4-5-7-13/h12-22,24,28-30H,4-11H2,1-3H3,(H,26,31)/t12-,14?,15-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeyJNJWIYNCTPIKOV-NFDIFGPASA-N
XLogP1.18
TPSA111.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.12
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide (CID 170006555) is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide is CSC1OC([C@H](NC(=O)[C@@H]2[C@@H]3OCCC(C4CCCC4)C[C@H]3CN2C)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is JNJWIYNCTPIKOV-NFDIFGPASA-N. The full InChI is InChI=1S/C24H41ClN2O6S/c1-12(25)16(22-19(29)18(28)20(30)24(33-22)34-3)26-23(31)17-21-15(11-27(17)2)10-14(8-9-32-21)13-6-4-5-7-13/h12-22,24,28-30H,4-11H2,1-3H3,(H,26,31)/t12-,14?,15-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1.
What are the key properties of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide?
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 521.12 g/mol, XLogP of 1.18, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-cyclopentyl-7-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 170006555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).