2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid

C30H37N3O8 — CID 91361092

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N=C(N)C1(CCNC(=O)OC(C)(C)C)c2ccc(C(=O)O)cc2CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C30H37N3O8/c1-28(2,3)40-26(38)32-14-13-30(25(31)33-27(39)41-29(4,5)6)21-11-9-19(23(34)35)15-17(21)7-8-18-16-20(24(36)37)10-12-22(18)30/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,32,38)(H,34,35)(H,36,37)(H2,31,33,39)
InChIKeyIAHKDKLKRZEUOA-UHFFFAOYSA-N
MW567.64 g/mol
LogP4.67
Rot. Bonds6

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid (PubChem CID 91361092) has the molecular formula C30H37N3O8 and a molecular weight of 567.64 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid
PubChem CID91361092
Molecular FormulaC30H37N3O8
Molecular Weight567.64 g/mol
Exact Mass567.26
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid
SMILESCC(C)(C)OC(=O)N=C(N)C1(CCNC(=O)OC(C)(C)C)c2ccc(C(=O)O)cc2CCc2cc(C(=O)O)ccc21
InChIInChI=1S/C30H37N3O8/c1-28(2,3)40-26(38)32-14-13-30(25(31)33-27(39)41-29(4,5)6)21-11-9-19(23(34)35)15-17(21)7-8-18-16-20(24(36)37)10-12-22(18)30/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,32,38)(H,34,35)(H,36,37)(H2,31,33,39)
InChIKeyIAHKDKLKRZEUOA-UHFFFAOYSA-N
XLogP4.67
TPSA177.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid (CID 91361092) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid is CC(C)(C)OC(=O)N=C(N)C1(CCNC(=O)OC(C)(C)C)c2ccc(C(=O)O)cc2CCc2cc(C(=O)O)ccc21.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid?
The InChIKey is IAHKDKLKRZEUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O8/c1-28(2,3)40-26(38)32-14-13-30(25(31)33-27(39)41-29(4,5)6)21-11-9-19(23(34)35)15-17(21)7-8-18-16-20(24(36)37)10-12-22(18)30/h9-12,15-16H,7-8,13-14H2,1-6H3,(H,32,38)(H,34,35)(H,36,37)(H2,31,33,39).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid has a molecular weight of 567.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxylic acid is sourced from PubChem (CID 91361092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).