(2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione

C37H62N2O5 — CID 58509909

IUPAC(2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C37H62N2O5/c1-11-13-24(30(43)28(41)18-23-14-15-23)19-27(40)26-21-37(35(8,9)36(37)16-12-17-36)22-39(26)32(44)25(33(2,3)4)20-29(42)31(38-10)34(5,6)7/h23-26,30-31,38,43H,11-22H2,1-10H3/t24-,25-,26+,30?,31-,37-/m1/s1
InChIKeyGIIICCKVOQPJIX-MZTGGVMKSA-N
MW614.91 g/mol
LogP6.14
Rot. Bonds14

About (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione

(2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione (PubChem CID 58509909) has the molecular formula C37H62N2O5 and a molecular weight of 614.91 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione
PubChem CID58509909
Molecular FormulaC37H62N2O5
Molecular Weight614.91 g/mol
Exact Mass614.47
IUPAC Name(2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C37H62N2O5/c1-11-13-24(30(43)28(41)18-23-14-15-23)19-27(40)26-21-37(35(8,9)36(37)16-12-17-36)22-39(26)32(44)25(33(2,3)4)20-29(42)31(38-10)34(5,6)7/h23-26,30-31,38,43H,11-22H2,1-10H3/t24-,25-,26+,30?,31-,37-/m1/s1
InChIKeyGIIICCKVOQPJIX-MZTGGVMKSA-N
XLogP6.14
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione?
The IUPAC name of (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione (CID 58509909) is (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione.
What is the SMILES notation for (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione?
The canonical SMILES for (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione is CCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](NC)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione?
The InChIKey is GIIICCKVOQPJIX-MZTGGVMKSA-N. The full InChI is InChI=1S/C37H62N2O5/c1-11-13-24(30(43)28(41)18-23-14-15-23)19-27(40)26-21-37(35(8,9)36(37)16-12-17-36)22-39(26)32(44)25(33(2,3)4)20-29(42)31(38-10)34(5,6)7/h23-26,30-31,38,43H,11-22H2,1-10H3/t24-,25-,26+,30?,31-,37-/m1/s1.
What are the key properties of (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione?
(2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione has a molecular weight of 614.91 g/mol, XLogP of 6.14, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-1-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-6,6-dimethyl-5-(methylamino)heptane-1,4-dione is sourced from PubChem (CID 58509909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).