(2S,5S)-5-amino-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-dimethylheptane-1,4-dione

C36H60N2O5 — CID 58509884

IUPAC(2S,5S)-5-amino-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-dimethylheptane-1,4-dione
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C36H60N2O5/c1-10-12-23(29(42)27(40)17-22-13-14-22)18-26(39)25-20-36(34(8,9)35(36)15-11-16-35)21-38(25)31(43)24(32(2,3)4)19-28(41)30(37)33(5,6)7/h22-25,29-30,42H,10-21,37H2,1-9H3/t23-,24-,25+,29?,30-,36-/m1/s1
InChIKeyNSYYLRRFDBUWOA-VROJIIFHSA-N
MW600.89 g/mol
LogP5.88
Rot. Bonds13

About (2S,5S)-5-amino-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-dimethylheptane-1,4-dione

(2S,5S)-5-amino-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-dimethylheptane-1,4-dione (PubChem CID 58509884) has the molecular formula C36H60N2O5 and a molecular weight of 600.89 g/mol. Its IUPAC name is (2S,5S)-5-amino-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-dimethylheptane-1,4-dione.

Molecular Properties

Compound Name(2S,5S)-5-amino-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-dimethylheptane-1,4-dione
PubChem CID58509884
Molecular FormulaC36H60N2O5
Molecular Weight600.89 g/mol
Exact Mass600.45
IUPAC Name(2S,5S)-5-amino-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-dimethylheptane-1,4-dione
SMILESCCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C36H60N2O5/c1-10-12-23(29(42)27(40)17-22-13-14-22)18-26(39)25-20-36(34(8,9)35(36)15-11-16-35)21-38(25)31(43)24(32(2,3)4)19-28(41)30(37)33(5,6)7/h22-25,29-30,42H,10-21,37H2,1-9H3/t23-,24-,25+,29?,30-,36-/m1/s1
InChIKeyNSYYLRRFDBUWOA-VROJIIFHSA-N
XLogP5.88
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.89
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5S)-5-amino-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-dimethylheptane-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-amino-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-dimethylheptane-1,4-dione?
The IUPAC name of (2S,5S)-5-amino-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-dimethylheptane-1,4-dione (CID 58509884) is (2S,5S)-5-amino-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-dimethylheptane-1,4-dione.
What is the SMILES notation for (2S,5S)-5-amino-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-dimethylheptane-1,4-dione?
The canonical SMILES for (2S,5S)-5-amino-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-dimethylheptane-1,4-dione is CCC[C@H](CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](N)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (2S,5S)-5-amino-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-dimethylheptane-1,4-dione?
The InChIKey is NSYYLRRFDBUWOA-VROJIIFHSA-N. The full InChI is InChI=1S/C36H60N2O5/c1-10-12-23(29(42)27(40)17-22-13-14-22)18-26(39)25-20-36(34(8,9)35(36)15-11-16-35)21-38(25)31(43)24(32(2,3)4)19-28(41)30(37)33(5,6)7/h22-25,29-30,42H,10-21,37H2,1-9H3/t23-,24-,25+,29?,30-,36-/m1/s1.
What are the key properties of (2S,5S)-5-amino-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-dimethylheptane-1,4-dione?
(2S,5S)-5-amino-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-dimethylheptane-1,4-dione has a molecular weight of 600.89 g/mol, XLogP of 5.88, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-amino-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-dimethylheptane-1,4-dione is sourced from PubChem (CID 58509884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).