methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate

C28H30N2O6S2 — CID 163026505

IUPACmethyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@@H]2SC[C@](NC(=O)c3ccccc3)(C2=O)[C@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12
InChIInChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)/t19-,20+,22+,24-,27+,28+/m1/s1
InChIKeyKRLFWXIDUTYSLM-IAEXRJBKSA-N
MW554.69 g/mol
LogP2.46
Rot. Bonds8

About methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate

methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate (PubChem CID 163026505) has the molecular formula C28H30N2O6S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate
PubChem CID163026505
Molecular FormulaC28H30N2O6S2
Molecular Weight554.69 g/mol
Exact Mass554.15
IUPAC Namemethyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate
SMILESCOC(=O)CCC[C@@H]1[C@@H]2SC[C@](NC(=O)c3ccccc3)(C2=O)[C@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12
InChIInChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)/t19-,20+,22+,24-,27+,28+/m1/s1
InChIKeyKRLFWXIDUTYSLM-IAEXRJBKSA-N
XLogP2.46
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.69
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate 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

ethyl 4-[(1R,2R,3S,6R,7R,8R,11E)-1,3-dibenzamido-2-hydroxy-11-hydroxyimino-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate
CID 124894156
methyl 5-[(2S,3R,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 124716300
methyl 5-[(2S,3S,4R)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 26413354
methyl 5-[(2S,3R,4R)-3-acetyloxy-4-benzamidothiolan-2-yl]pentanoate
CID 7452598
methyl 5-[(2S,3R,4R)-4-benzamido-3-methylsulfonyloxythiolan-2-yl]pentanoate
CID 124766687
N-(3-methoxy-2,2-dimethylcyclobutyl)benzamide
CID 113252924
methyl 4-benzamidobutanoate
CID 13197711
methyl 5-benzamidooxypentanoate
CID 87652749
methyl (Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoate
CID 58697860
methyl (5Z)-5-[(3R,4S)-3-acetamido-4-benzamidothiolan-2-ylidene]pentanoate
CID 7432080
N-[(1S,4R,5S)-4-hydroxy-8-oxo-6-thiabicyclo[3.2.1]octan-1-yl]benzamide
CID 7308440
ethyl 5-[(2S,3R,4S)-3,4-dibenzamidothiolan-2-yl]pentanoate
CID 51424328

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate?
The IUPAC name of methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate (CID 163026505) is methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate.
What is the SMILES notation for methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate?
The canonical SMILES for methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate is COC(=O)CCC[C@@H]1[C@@H]2SC[C@](NC(=O)c3ccccc3)(C2=O)[C@]2(O)[C@@H](NC(=O)c3ccccc3)CS[C@H]12.
What is the InChIKey of methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate?
The InChIKey is KRLFWXIDUTYSLM-IAEXRJBKSA-N. The full InChI is InChI=1S/C28H30N2O6S2/c1-36-21(31)14-8-13-19-22-23(32)27(16-38-22,30-26(34)18-11-6-3-7-12-18)28(35)20(15-37-24(19)28)29-25(33)17-9-4-2-5-10-17/h2-7,9-12,19-20,22,24,35H,8,13-16H2,1H3,(H,29,33)(H,30,34)/t19-,20+,22+,24-,27+,28+/m1/s1.
What are the key properties of methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate?
methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate has a molecular weight of 554.69 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R,2R,3R,6R,7S,8S)-1,3-dibenzamido-2-hydroxy-11-oxo-5,9-dithiatricyclo[6.2.1.02,6]undecan-7-yl]butanoate is sourced from PubChem (CID 163026505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).