(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide

C34H49N5O3 — CID 164611845

IUPAC(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCCCCc1cccc-2c1
InChIInChI=1S/C34H49N5O3/c1-3-26(40)15-8-5-9-16-28(36-32(41)27-23-34(27)17-20-39(4-2)21-18-34)29-30-33(42)35-19-10-6-7-12-24-13-11-14-25(22-24)31(37-29)38-30/h11,13-14,22,27-28H,3-10,12,15-21,23H2,1-2H3,(H,35,42)(H,36,41)(H,37,38)/t27-,28+/m1/s1
InChIKeyLOLHRVDRKNBUPF-IZLXSDGUSA-N
MW575.80 g/mol
LogP5.74
Rot. Bonds11

About (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 164611845) has the molecular formula C34H49N5O3 and a molecular weight of 575.80 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID164611845
Molecular FormulaC34H49N5O3
Molecular Weight575.80 g/mol
Exact Mass575.38
IUPAC Name(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCCCCc1cccc-2c1
InChIInChI=1S/C34H49N5O3/c1-3-26(40)15-8-5-9-16-28(36-32(41)27-23-34(27)17-20-39(4-2)21-18-34)29-30-33(42)35-19-10-6-7-12-24-13-11-14-25(22-24)31(37-29)38-30/h11,13-14,22,27-28H,3-10,12,15-21,23H2,1-2H3,(H,35,42)(H,36,41)(H,37,38)/t27-,28+/m1/s1
InChIKeyLOLHRVDRKNBUPF-IZLXSDGUSA-N
XLogP5.74
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.80
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide with MolForge

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Related Compounds

(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 147833215
(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione
CID 155140207
(3S,6S)-6-(6-oxooctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16-hexaene-4,32-dione
CID 155140505
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506760
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162650292
(2S)-N-[(1S)-1-[4-carbamoyl-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162665723
1-methyl-N-((S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl)piperidine-3-carboxamide
CID 44589486
(2S)-N-[(1S)-1-[4-cyano-2-(4-fluorophenyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 162506561
(2S)-6-methyl-N-[(1S)-1-[5-(1-methyl-2-oxo-6-quinolyl)-1H-imidazol-2-yl]-7-oxo-nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506622
(2S)-6-ethyl-N-[(1S)-1-[5-(2-ethyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506853
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[(11Z)-6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,11,13(17),14-hexaen-4-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 164615646
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[(11E)-6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,11,13(17),14-hexaen-4-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 164627049

Frequently Asked Questions

What is the IUPAC name of (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 164611845) is (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1[nH]c2nc1C(=O)NCCCCCc1cccc-2c1.
What is the InChIKey of (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is LOLHRVDRKNBUPF-IZLXSDGUSA-N. The full InChI is InChI=1S/C34H49N5O3/c1-3-26(40)15-8-5-9-16-28(36-32(41)27-23-34(27)17-20-39(4-2)21-18-34)29-30-33(42)35-19-10-6-7-12-24-13-11-14-25(22-24)31(37-29)38-30/h11,13-14,22,27-28H,3-10,12,15-21,23H2,1-2H3,(H,35,42)(H,36,41)(H,37,38)/t27-,28+/m1/s1.
What are the key properties of (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide?
(2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 575.80 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-ethyl-N-[(1S)-7-oxo-1-(6-oxo-3,7,18-triazatricyclo[11.3.1.12,5]octadeca-1(16),2(18),4,13(17),14-pentaen-4-yl)nonyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 164611845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).