(5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide

C31H41N5O5 — CID 70863428

IUPAC(5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1C[C@]2(C[C@H]1C(=O)NC1/C=C/CCCCC(=O)Nc3ccccc3NC(=O)C1=O)CC21CCC1
InChIInChI=1S/C31H41N5O5/c1-29(2,3)35-28(41)36-19-31(18-30(31)15-10-16-30)17-23(36)26(39)34-22-13-6-4-5-7-14-24(37)32-20-11-8-9-12-21(20)33-27(40)25(22)38/h6,8-9,11-13,22-23H,4-5,7,10,14-19H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)(H,35,41)/b13-6+/t22?,23-,31-/m0/s1
InChIKeyNPXPRCPOGILGQL-GVUWDHDSSA-N
MW563.70 g/mol
LogP3.89
Rot. Bonds2

About (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide

(5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide (PubChem CID 70863428) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide.

Molecular Properties

Compound Name(5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide
PubChem CID70863428
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name(5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1C[C@]2(C[C@H]1C(=O)NC1/C=C/CCCCC(=O)Nc3ccccc3NC(=O)C1=O)CC21CCC1
InChIInChI=1S/C31H41N5O5/c1-29(2,3)35-28(41)36-19-31(18-30(31)15-10-16-30)17-23(36)26(39)34-22-13-6-4-5-7-14-24(37)32-20-11-8-9-12-21(20)33-27(40)25(22)38/h6,8-9,11-13,22-23H,4-5,7,10,14-19H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)(H,35,41)/b13-6+/t22?,23-,31-/m0/s1
InChIKeyNPXPRCPOGILGQL-GVUWDHDSSA-N
XLogP3.89
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide?
The IUPAC name of (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide (CID 70863428) is (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide.
What is the SMILES notation for (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide?
The canonical SMILES for (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide is CC(C)(C)NC(=O)N1C[C@]2(C[C@H]1C(=O)NC1/C=C/CCCCC(=O)Nc3ccccc3NC(=O)C1=O)CC21CCC1.
What is the InChIKey of (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide?
The InChIKey is NPXPRCPOGILGQL-GVUWDHDSSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-29(2,3)35-28(41)36-19-31(18-30(31)15-10-16-30)17-23(36)26(39)34-22-13-6-4-5-7-14-24(37)32-20-11-8-9-12-21(20)33-27(40)25(22)38/h6,8-9,11-13,22-23H,4-5,7,10,14-19H2,1-3H3,(H,32,37)(H,33,40)(H,34,39)(H,35,41)/b13-6+/t22?,23-,31-/m0/s1.
What are the key properties of (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide?
(5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide has a molecular weight of 563.70 g/mol, XLogP of 3.89, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-7-N-tert-butyl-8-N-[(6E)-3,4,12-trioxo-2,13-diazabicyclo[12.4.0]octadeca-1(18),6,14,16-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide is sourced from PubChem (CID 70863428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).