(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione

C38H62N2O5 — CID 58509954

IUPAC(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C38H62N2O5/c1-7-12-26(33(44)31(43)19-24-15-16-24)20-29(41)28-22-38(36(5,6)37(38)17-11-18-37)23-40(28)34(45)27(35(2,3)4)21-30(42)32(39)25-13-9-8-10-14-25/h24-28,32-33,44H,7-23,39H2,1-6H3/t26?,27-,28+,32+,33?,38-/m1/s1
InChIKeyDHKFQVUEVFUSOR-PPOIGTOYSA-N
MW626.92 g/mol
LogP6.42
Rot. Bonds14

About (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione

(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione (PubChem CID 58509954) has the molecular formula C38H62N2O5 and a molecular weight of 626.92 g/mol. Its IUPAC name is (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione.

Molecular Properties

Compound Name(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
PubChem CID58509954
Molecular FormulaC38H62N2O5
Molecular Weight626.92 g/mol
Exact Mass626.47
IUPAC Name(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione
SMILESCCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1
InChIInChI=1S/C38H62N2O5/c1-7-12-26(33(44)31(43)19-24-15-16-24)20-29(41)28-22-38(36(5,6)37(38)17-11-18-37)23-40(28)34(45)27(35(2,3)4)21-30(42)32(39)25-13-9-8-10-14-25/h24-28,32-33,44H,7-23,39H2,1-6H3/t26?,27-,28+,32+,33?,38-/m1/s1
InChIKeyDHKFQVUEVFUSOR-PPOIGTOYSA-N
XLogP6.42
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.92
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione with MolForge

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Related Compounds

3-(cyclobutylmethyl)-5-[(1S,2S,5R)-6,6-dichloro-3-[(2S)-2-cyclohexyl-6,6-dimethyl-4-oxoheptanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58262859
5-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2-hydroxy-5-oxopentanamide
CID 58262967
3-(cyclobutylmethyl)-5-[(2S)-3-[(2S)-2-cyclohexylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 58263008
2-hydroxy-2-[(3S,13R,16S,17R,19S)-3,18,18-trimethyl-2,15-dioxo-1-azatricyclo[14.4.0.017,19]icosan-13-yl]acetamide
CID 58311249
2-hydroxy-2-[(3S,14R,17S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311263
2-hydroxy-2-[(3S,14R,17S,18R,20S)-3,19,19-trimethyl-2,16-dioxo-1-azatricyclo[15.4.0.018,20]henicosan-14-yl]acetamide
CID 58311438
(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
3-(cyclobutylmethyl)-2-hydroxy-5-oxo-5-[(5R,8S)-7,10,10-trimethyl-7-azadispiro[3.0.45.14]decan-8-yl]pentanamide
CID 58509885
(2S,5S)-2-tert-butyl-5-cyclohexyl-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]hexane-1,4-dione
CID 58509889
(2S)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58509892
(3R)-N-[(1S,4S)-1-cyclohexyl-4-[(5R,8S)-8-[(3R)-6-cyclopropyl-4-hydroxy-5-oxo-3-propylhexanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-5,5-dimethyl-2-oxohexyl]-1-ethylpiperidine-3-carboxamide
CID 58509898
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
The IUPAC name of (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione (CID 58509954) is (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione.
What is the SMILES notation for (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
The canonical SMILES for (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione is CCCC(CC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](CC(=O)[C@@H](N)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(O)C(=O)CC1CC1.
What is the InChIKey of (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
The InChIKey is DHKFQVUEVFUSOR-PPOIGTOYSA-N. The full InChI is InChI=1S/C38H62N2O5/c1-7-12-26(33(44)31(43)19-24-15-16-24)20-29(41)28-22-38(36(5,6)37(38)17-11-18-37)23-40(28)34(45)27(35(2,3)4)21-30(42)32(39)25-13-9-8-10-14-25/h24-28,32-33,44H,7-23,39H2,1-6H3/t26?,27-,28+,32+,33?,38-/m1/s1.
What are the key properties of (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione?
(3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione has a molecular weight of 626.92 g/mol, XLogP of 6.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(5R,8S)-7-[(2S,5S)-5-amino-2-tert-butyl-5-cyclohexyl-4-oxopentanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-8-yl]-6-cyclopropyl-4-hydroxy-3-propylhexane-1,5-dione is sourced from PubChem (CID 58509954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).