2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid

C31H34N4O5S — CID 122660656

IUPAC2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid
SMILESCc1ccc2cc1CN1CC(CCCCCn3nnc4c(C)c(ccc43)C2CC(=O)O)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C31H34N4O5S/c1-20-11-12-22-16-23(20)18-34-19-24(40-28-9-5-6-10-29(28)41(34,38)39)8-4-3-7-15-35-27-14-13-25(26(22)17-30(36)37)21(2)31(27)32-33-35/h5-6,9-14,16,24,26H,3-4,7-8,15,17-19H2,1-2H3,(H,36,37)
InChIKeyFEAUSMUUPSCPKO-UHFFFAOYSA-N
MW574.70 g/mol
LogP5.18
Rot. Bonds2

About 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid

2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid (PubChem CID 122660656) has the molecular formula C31H34N4O5S and a molecular weight of 574.70 g/mol. Its IUPAC name is 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid.

Molecular Properties

Compound Name2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid
PubChem CID122660656
Molecular FormulaC31H34N4O5S
Molecular Weight574.70 g/mol
Exact Mass574.22
IUPAC Name2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid
SMILESCc1ccc2cc1CN1CC(CCCCCn3nnc4c(C)c(ccc43)C2CC(=O)O)Oc2ccccc2S1(=O)=O
InChIInChI=1S/C31H34N4O5S/c1-20-11-12-22-16-23(20)18-34-19-24(40-28-9-5-6-10-29(28)41(34,38)39)8-4-3-7-15-35-27-14-13-25(26(22)17-30(36)37)21(2)31(27)32-33-35/h5-6,9-14,16,24,26H,3-4,7-8,15,17-19H2,1-2H3,(H,36,37)
InChIKeyFEAUSMUUPSCPKO-UHFFFAOYSA-N
XLogP5.18
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid?
The IUPAC name of 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid (CID 122660656) is 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid.
What is the SMILES notation for 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid?
The canonical SMILES for 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid is Cc1ccc2cc1CN1CC(CCCCCn3nnc4c(C)c(ccc43)C2CC(=O)O)Oc2ccccc2S1(=O)=O.
What is the InChIKey of 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid?
The InChIKey is FEAUSMUUPSCPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S/c1-20-11-12-22-16-23(20)18-34-19-24(40-28-9-5-6-10-29(28)41(34,38)39)8-4-3-7-15-35-27-14-13-25(26(22)17-30(36)37)21(2)31(27)32-33-35/h5-6,9-14,16,24,26H,3-4,7-8,15,17-19H2,1-2H3,(H,36,37).
What are the key properties of 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid?
2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid has a molecular weight of 574.70 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,32-dimethyl-30,30-dioxo-23-oxa-30λ6-thia-1,14,15,16-tetrazahexacyclo[20.8.1.13,7.19,13.012,16.024,29]tritriaconta-3,5,7(33),9(32),10,12,14,24,26,28-decaen-8-yl)acetic acid is sourced from PubChem (CID 122660656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).