(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

C18H33N3O6S — CID 170008875

IUPAC(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
SMILESCSC1OC([C@H](NC(=O)C2NC[C@@H]3CCCCO[C@@H]23)[C@H](C)N)C(O)C(O)C1O
InChIInChI=1S/C18H33N3O6S/c1-8(19)10(16-13(23)12(22)14(24)18(27-16)28-2)21-17(25)11-15-9(7-20-11)5-3-4-6-26-15/h8-16,18,20,22-24H,3-7,19H2,1-2H3,(H,21,25)/t8-,9-,10+,11?,12?,13?,14?,15+,16?,18?/m0/s1
InChIKeyHWVNELWJDFGNOO-DZKLMAAWSA-N
MW419.54 g/mol
LogP-1.85
Rot. Bonds5

About (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

(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 (PubChem CID 170008875) has the molecular formula C18H33N3O6S and a molecular weight of 419.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170008875
Molecular FormulaC18H33N3O6S
Molecular Weight419.54 g/mol
Exact Mass419.21
IUPAC Name(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
SMILESCSC1OC([C@H](NC(=O)C2NC[C@@H]3CCCCO[C@@H]23)[C@H](C)N)C(O)C(O)C1O
InChIInChI=1S/C18H33N3O6S/c1-8(19)10(16-13(23)12(22)14(24)18(27-16)28-2)21-17(25)11-15-9(7-20-11)5-3-4-6-26-15/h8-16,18,20,22-24H,3-7,19H2,1-2H3,(H,21,25)/t8-,9-,10+,11?,12?,13?,14?,15+,16?,18?/m0/s1
InChIKeyHWVNELWJDFGNOO-DZKLMAAWSA-N
XLogP-1.85
TPSA146.30 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC1OC([C@H](NC(=O)C2NC[C@@H]3CCCCO[C@@H]23)[C@H](C)N)C(O)C(O)C1O.
What is the InChIKey of (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?
The InChIKey is HWVNELWJDFGNOO-DZKLMAAWSA-N. The full InChI is InChI=1S/C18H33N3O6S/c1-8(19)10(16-13(23)12(22)14(24)18(27-16)28-2)21-17(25)11-15-9(7-20-11)5-3-4-6-26-15/h8-16,18,20,22-24H,3-7,19H2,1-2H3,(H,21,25)/t8-,9-,10+,11?,12?,13?,14?,15+,16?,18?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 419.54 g/mol, XLogP of -1.85, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170008875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).