2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid

C20H18N8O5S — CID 11145314

IUPAC2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid
SMILESNc1nc2c(cnn2CCc2ccc(S(=O)(=O)NCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H18N8O5S/c21-20-25-18-14(19-24-17(26-28(19)20)15-2-1-9-33-15)10-22-27(18)8-7-12-3-5-13(6-4-12)34(31,32)23-11-16(29)30/h1-6,9-10,23H,7-8,11H2,(H2,21,25)(H,29,30)
InChIKeyQQNUMGZGPVLZGM-UHFFFAOYSA-N
MW482.48 g/mol
LogP0.92
Rot. Bonds8

About 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid

2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid (PubChem CID 11145314) has the molecular formula C20H18N8O5S and a molecular weight of 482.48 g/mol. Its IUPAC name is 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid
PubChem CID11145314
Molecular FormulaC20H18N8O5S
Molecular Weight482.48 g/mol
Exact Mass482.11
IUPAC Name2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid
SMILESNc1nc2c(cnn2CCc2ccc(S(=O)(=O)NCC(=O)O)cc2)c2nc(-c3ccco3)nn12
InChIInChI=1S/C20H18N8O5S/c21-20-25-18-14(19-24-17(26-28(19)20)15-2-1-9-33-15)10-22-27(18)8-7-12-3-5-13(6-4-12)34(31,32)23-11-16(29)30/h1-6,9-10,23H,7-8,11H2,(H2,21,25)(H,29,30)
InChIKeyQQNUMGZGPVLZGM-UHFFFAOYSA-N
XLogP0.92
TPSA183.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.48
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid (CID 11145314) is 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid is Nc1nc2c(cnn2CCc2ccc(S(=O)(=O)NCC(=O)O)cc2)c2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid?
The InChIKey is QQNUMGZGPVLZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N8O5S/c21-20-25-18-14(19-24-17(26-28(19)20)15-2-1-9-33-15)10-22-27(18)8-7-12-3-5-13(6-4-12)34(31,32)23-11-16(29)30/h1-6,9-10,23H,7-8,11H2,(H2,21,25)(H,29,30).
What are the key properties of 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid?
2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid has a molecular weight of 482.48 g/mol, XLogP of 0.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[7-amino-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]ethyl]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 11145314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).