4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid

C22H26N2O5S2 — CID 124764891

IUPAC4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H]3Sc2[nH]c(=O)sc2C12CCCCC2
InChIInChI=1S/C22H26N2O5S2/c25-12(26)5-4-8-24-19(27)13-10-9-11(14(13)20(24)28)16-15(10)22(6-2-1-3-7-22)17-18(30-16)23-21(29)31-17/h10-11,13-16H,1-9H2,(H,23,29)(H,25,26)/t10-,11+,13-,14+,15+,16-/m0/s1
InChIKeyMVYUPMVLFWOTID-NVSJKCOISA-N
MW462.59 g/mol
LogP2.84
Rot. Bonds4

About 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid

4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid (PubChem CID 124764891) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid.

Molecular Properties

Compound Name4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid
PubChem CID124764891
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Name4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid
SMILESO=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H]3Sc2[nH]c(=O)sc2C12CCCCC2
InChIInChI=1S/C22H26N2O5S2/c25-12(26)5-4-8-24-19(27)13-10-9-11(14(13)20(24)28)16-15(10)22(6-2-1-3-7-22)17-18(30-16)23-21(29)31-17/h10-11,13-16H,1-9H2,(H,23,29)(H,25,26)/t10-,11+,13-,14+,15+,16-/m0/s1
InChIKeyMVYUPMVLFWOTID-NVSJKCOISA-N
XLogP2.84
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid 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

4-(6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl)butanoic acid
CID 43842499
2-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 124711206
2-[(1R,2R,10S,11R,12R,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclopentane]-14-yl]acetic acid
CID 98477688
(1R,2S,10R,11S,12S,16S)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 124711679
(1S,2R,10S,11S,12S,16R)-14-(4-fluorophenyl)spiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-6,13,15-trione
CID 98185969
4-[(1R,2R,9S,10R,11R,12R,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98150378
4-[(1R,2R,9S,10R,11S,12S,16S)-6,13,15-trioxo-9-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124780771
4-[(1R,2R,9R,10R,11S,12S,16S)-9-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 124711740
4-(6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl)butanoic acid
CID 4969844
4-[6,13,15-trioxo-9-(2-phenylethenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 3709890
4-[(1R,2R,9R,10R,11R,12R,16S)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 98150319
4-[(1R,2R,9S,10R,11S,12R,16R)-6,13,15-trioxo-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]butanoic acid
CID 6592360

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid?
The IUPAC name of 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid (CID 124764891) is 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid.
What is the SMILES notation for 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid?
The canonical SMILES for 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid is O=C(O)CCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H]3Sc2[nH]c(=O)sc2C12CCCCC2.
What is the InChIKey of 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid?
The InChIKey is MVYUPMVLFWOTID-NVSJKCOISA-N. The full InChI is InChI=1S/C22H26N2O5S2/c25-12(26)5-4-8-24-19(27)13-10-9-11(14(13)20(24)28)16-15(10)22(6-2-1-3-7-22)17-18(30-16)23-21(29)31-17/h10-11,13-16H,1-9H2,(H,23,29)(H,25,26)/t10-,11+,13-,14+,15+,16-/m0/s1.
What are the key properties of 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid?
4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid has a molecular weight of 462.59 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S,10S,11S,12S,16S)-6,13,15-trioxospiro[3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-9,1'-cyclohexane]-14-yl]butanoic acid is sourced from PubChem (CID 124764891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).