(5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide

C32H43N5O5 — CID 91301092

IUPAC(5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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)N[C@@H]1CC=CCCCCC(=O)Nc3ccccc3NC(=O)C1=O)CC21CCC1
InChIInChI=1S/C32H43N5O5/c1-30(2,3)36-29(42)37-20-32(19-31(32)16-11-17-31)18-24(37)27(40)35-23-14-7-5-4-6-8-15-25(38)33-21-12-9-10-13-22(21)34-28(41)26(23)39/h5,7,9-10,12-13,23-24H,4,6,8,11,14-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24+,32+/m1/s1
InChIKeyUJVCDWLLUIUKCB-FXZPAHAQSA-N
MW577.73 g/mol
LogP4.28
Rot. Bonds2

About (5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide

(5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide (PubChem CID 91301092) has the molecular formula C32H43N5O5 and a molecular weight of 577.73 g/mol. Its IUPAC name is (5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide
PubChem CID91301092
Molecular FormulaC32H43N5O5
Molecular Weight577.73 g/mol
Exact Mass577.33
IUPAC Name(5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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)N[C@@H]1CC=CCCCCC(=O)Nc3ccccc3NC(=O)C1=O)CC21CCC1
InChIInChI=1S/C32H43N5O5/c1-30(2,3)36-29(42)37-20-32(19-31(32)16-11-17-31)18-24(37)27(40)35-23-14-7-5-4-6-8-15-25(38)33-21-12-9-10-13-22(21)34-28(41)26(23)39/h5,7,9-10,12-13,23-24H,4,6,8,11,14-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24+,32+/m1/s1
InChIKeyUJVCDWLLUIUKCB-FXZPAHAQSA-N
XLogP4.28
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 54.28
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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide (CID 91301092) is (5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-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)N[C@@H]1CC=CCCCCC(=O)Nc3ccccc3NC(=O)C1=O)CC21CCC1.
What is the InChIKey of (5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide?
The InChIKey is UJVCDWLLUIUKCB-FXZPAHAQSA-N. The full InChI is InChI=1S/C32H43N5O5/c1-30(2,3)36-29(42)37-20-32(19-31(32)16-11-17-31)18-24(37)27(40)35-23-14-7-5-4-6-8-15-25(38)33-21-12-9-10-13-22(21)34-28(41)26(23)39/h5,7,9-10,12-13,23-24H,4,6,8,11,14-20H2,1-3H3,(H,33,38)(H,34,41)(H,35,40)(H,36,42)/t23-,24+,32+/m1/s1.
What are the key properties of (5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide?
(5S,8S)-7-N-tert-butyl-8-N-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide has a molecular weight of 577.73 g/mol, XLogP of 4.28, 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-[(5R)-3,4,13-trioxo-2,14-diazabicyclo[13.4.0]nonadeca-1(19),7,15,17-tetraen-5-yl]-7-azadispiro[3.0.45.14]decane-7,8-dicarboxamide is sourced from PubChem (CID 91301092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).