(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

C23H42N2O7S — CID 163981988

IUPAC(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
SMILESCSC1O[C@H](C(CNC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@@H](C)O)C(O)C(O)[C@H]1O
InChIInChI=1S/C23H42N2O7S/c1-11(2)7-13-5-6-31-20-14(8-13)9-24-16(20)22(30)25-10-15(12(3)26)21-18(28)17(27)19(29)23(32-21)33-4/h11-21,23-24,26-29H,5-10H2,1-4H3,(H,25,30)/t12-,13+,14+,15?,16+,17?,18?,19-,20-,21-,23?/m1/s1
InChIKeySZEWUQFEHGJHIC-LZIUYRIESA-N
MW490.66 g/mol
LogP-0.30
Rot. Bonds8

About (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

(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 (PubChem CID 163981988) has the molecular formula C23H42N2O7S and a molecular weight of 490.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163981988
Molecular FormulaC23H42N2O7S
Molecular Weight490.66 g/mol
Exact Mass490.27
IUPAC Name(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
SMILESCSC1O[C@H](C(CNC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@@H](C)O)C(O)C(O)[C@H]1O
InChIInChI=1S/C23H42N2O7S/c1-11(2)7-13-5-6-31-20-14(8-13)9-24-16(20)22(30)25-10-15(12(3)26)21-18(28)17(27)19(29)23(32-21)33-4/h11-21,23-24,26-29H,5-10H2,1-4H3,(H,25,30)/t12-,13+,14+,15?,16+,17?,18?,19-,20-,21-,23?/m1/s1
InChIKeySZEWUQFEHGJHIC-LZIUYRIESA-N
XLogP-0.30
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.66
LogP ≤ 5-0.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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

Launch Full Analysis

Related Compounds

(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
(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-[(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
(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
(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
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
(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]-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
(4S,5aS,8S,8aR)-4-(2-methylpropyl)-N-[(1R,3R,8R,9R,10R,11S,12R)-10,11,12-trihydroxy-3-(hydroxymethyl)-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 174143487
(4S,5aS,8S,8aR)-N-[(3S,5Z,8R,9R,12R)-3-(aminomethyl)-10,11,12-trihydroxy-13-oxa-2-thiabicyclo[7.3.1]tridec-5-en-8-yl]-4-(2-methylpropyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 169247064

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC1O[C@H](C(CNC(=O)[C@H]2NC[C@@H]3C[C@H](CC(C)C)CCO[C@H]32)[C@@H](C)O)C(O)C(O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is SZEWUQFEHGJHIC-LZIUYRIESA-N. The full InChI is InChI=1S/C23H42N2O7S/c1-11(2)7-13-5-6-31-20-14(8-13)9-24-16(20)22(30)25-10-15(12(3)26)21-18(28)17(27)19(29)23(32-21)33-4/h11-21,23-24,26-29H,5-10H2,1-4H3,(H,25,30)/t12-,13+,14+,15?,16+,17?,18?,19-,20-,21-,23?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 490.66 g/mol, XLogP of -0.30, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163981988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).