4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid

C26H30N6O3S — CID 68894233

IUPAC4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid
SMILESCC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCN(C(=O)O)CC5)ncnc4c3c2C1
InChIInChI=1S/C26H30N6O3S/c1-26(2)6-5-16-17(14-26)19-21-22(36-24(19)30-20(16)18-4-3-13-35-18)23(29-15-28-21)27-7-8-31-9-11-32(12-10-31)25(33)34/h3-4,13,15H,5-12,14H2,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyHMUWMKMNMASVER-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.72
Rot. Bonds5

About 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid

4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid (PubChem CID 68894233) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid
PubChem CID68894233
Molecular FormulaC26H30N6O3S
Molecular Weight506.63 g/mol
Exact Mass506.21
IUPAC Name4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid
SMILESCC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCN(C(=O)O)CC5)ncnc4c3c2C1
InChIInChI=1S/C26H30N6O3S/c1-26(2)6-5-16-17(14-26)19-21-22(36-24(19)30-20(16)18-4-3-13-35-18)23(29-15-28-21)27-7-8-31-9-11-32(12-10-31)25(33)34/h3-4,13,15H,5-12,14H2,1-2H3,(H,33,34)(H,27,28,29)
InChIKeyHMUWMKMNMASVER-UHFFFAOYSA-N
XLogP4.72
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid (CID 68894233) is 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid is CC1(C)CCc2c(-c3ccco3)nc3sc4c(NCCN5CCN(C(=O)O)CC5)ncnc4c3c2C1.
What is the InChIKey of 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid?
The InChIKey is HMUWMKMNMASVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-26(2)6-5-16-17(14-26)19-21-22(36-24(19)30-20(16)18-4-3-13-35-18)23(29-15-28-21)27-7-8-31-9-11-32(12-10-31)25(33)34/h3-4,13,15H,5-12,14H2,1-2H3,(H,33,34)(H,27,28,29).
What are the key properties of 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid?
4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid has a molecular weight of 506.63 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[8-(furan-2-yl)-4,4-dimethyl-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12,14,16-hexaen-13-yl]amino]ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68894233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).