(8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

C37H59N7O5 — CID 143581282

IUPAC(8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC(C)(C)C(NC(=O)N[C@H](C(=O)N1CCNCC1)C(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NC1CC3CCC3=C(N)C1=O)C(C)(C)C21CCC1
InChIInChI=1S/C37H59N7O5/c1-33(2,3)27(30(47)43-16-14-39-15-17-43)41-32(49)42-28(34(4,5)6)31(48)44-20-37(35(7,8)36(37)12-9-13-36)19-24(44)29(46)40-23-18-21-10-11-22(21)25(38)26(23)45/h21,23-24,27-28,39H,9-20,38H2,1-8H3,(H,40,46)(H2,41,42,49)/t21?,23?,24-,27+,28?,37?/m0/s1
InChIKeyLJHOQMCKTBQSQA-ZXZOBFFISA-N
MW681.92 g/mol
LogP2.42
Rot. Bonds6

About (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide

(8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (PubChem CID 143581282) has the molecular formula C37H59N7O5 and a molecular weight of 681.92 g/mol. Its IUPAC name is (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
PubChem CID143581282
Molecular FormulaC37H59N7O5
Molecular Weight681.92 g/mol
Exact Mass681.46
IUPAC Name(8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
SMILESCC(C)(C)C(NC(=O)N[C@H](C(=O)N1CCNCC1)C(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NC1CC3CCC3=C(N)C1=O)C(C)(C)C21CCC1
InChIInChI=1S/C37H59N7O5/c1-33(2,3)27(30(47)43-16-14-39-15-17-43)41-32(49)42-28(34(4,5)6)31(48)44-20-37(35(7,8)36(37)12-9-13-36)19-24(44)29(46)40-23-18-21-10-11-22(21)25(38)26(23)45/h21,23-24,27-28,39H,9-20,38H2,1-8H3,(H,40,46)(H2,41,42,49)/t21?,23?,24-,27+,28?,37?/m0/s1
InChIKeyLJHOQMCKTBQSQA-ZXZOBFFISA-N
XLogP2.42
TPSA165.97 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.92
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The IUPAC name of (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide (CID 143581282) is (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide.
What is the SMILES notation for (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The canonical SMILES for (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is CC(C)(C)C(NC(=O)N[C@H](C(=O)N1CCNCC1)C(C)(C)C)C(=O)N1CC2(C[C@H]1C(=O)NC1CC3CCC3=C(N)C1=O)C(C)(C)C21CCC1.
What is the InChIKey of (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
The InChIKey is LJHOQMCKTBQSQA-ZXZOBFFISA-N. The full InChI is InChI=1S/C37H59N7O5/c1-33(2,3)27(30(47)43-16-14-39-15-17-43)41-32(49)42-28(34(4,5)6)31(48)44-20-37(35(7,8)36(37)12-9-13-36)19-24(44)29(46)40-23-18-21-10-11-22(21)25(38)26(23)45/h21,23-24,27-28,39H,9-20,38H2,1-8H3,(H,40,46)(H2,41,42,49)/t21?,23?,24-,27+,28?,37?/m0/s1.
What are the key properties of (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide?
(8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide has a molecular weight of 681.92 g/mol, XLogP of 2.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(5-amino-4-oxo-3-bicyclo[4.2.0]oct-5-enyl)-7-[2-[[(2S)-3,3-dimethyl-1-oxo-1-piperazin-1-ylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide is sourced from PubChem (CID 143581282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).