N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide

C36H49N3O4 — CID 170730053

IUPACN-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(NC(=O)C(=O)N4C[C@@H]5CN(C)[C@@H]5C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H49N3O4/c1-21-23-8-9-27-34(4,24(23)16-26(40)29(21)41)13-15-36(6)28-17-33(3,12-10-32(28,2)11-14-35(27,36)5)37-30(42)31(43)39-19-22-18-38(7)25(22)20-39/h8-9,16,22,25,28,41H,10-15,17-20H2,1-7H3,(H,37,42)/t22-,25+,28?,32+,33+,34-,35+,36-/m0/s1
InChIKeyGQXWPSLKQUEAFZ-YDOMLJACSA-N
MW587.81 g/mol
LogP5.25
Rot. Bonds1

About N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide

N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide (PubChem CID 170730053) has the molecular formula C36H49N3O4 and a molecular weight of 587.81 g/mol. Its IUPAC name is N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide
PubChem CID170730053
Molecular FormulaC36H49N3O4
Molecular Weight587.81 g/mol
Exact Mass587.37
IUPAC NameN-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide
SMILESCC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(NC(=O)C(=O)N4C[C@@H]5CN(C)[C@@H]5C4)CC[C@]3(C)CC[C@]12C
InChIInChI=1S/C36H49N3O4/c1-21-23-8-9-27-34(4,24(23)16-26(40)29(21)41)13-15-36(6)28-17-33(3,12-10-32(28,2)11-14-35(27,36)5)37-30(42)31(43)39-19-22-18-38(7)25(22)20-39/h8-9,16,22,25,28,41H,10-15,17-20H2,1-7H3,(H,37,42)/t22-,25+,28?,32+,33+,34-,35+,36-/m0/s1
InChIKeyGQXWPSLKQUEAFZ-YDOMLJACSA-N
XLogP5.25
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.81
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide with MolForge

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Related Compounds

N-[(2R,4aS,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aS,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoacetamide
CID 170730126
N-[(14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1R,5S)-6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl]-2-oxoacetamide
CID 170730108
(3R)-N-[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-3-hydroxypyrrolidine-1-carboxamide
CID 155427292
N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-N-methyl-2-oxoacetamide
CID 170730083
methyl (2R,4aR,6aS,6aS,14aR,14bS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylate
CID 163073282
10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
CID 4274774
methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-3-hydroxypropanoate
CID 177383086
(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-N,N,2,4a,6a,6a,9,14a-octamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxamide
CID 25197172
[(2R,4aR,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]methyl carbamate
CID 118570856
methyl (2S)-2-[[(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]carbamoylamino]-4-methylsulfanylbutanoate
CID 177383088
(6aS,6bS,8aR,11R,12aR,14aR)-3-hydroxy-11-(hydroxymethyl)-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 132989081
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-propanoyl-7,8,9,10,12,12a,13,14-octahydropicen-2-one
CID 58338790

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide?
The IUPAC name of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide (CID 170730053) is N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide?
The canonical SMILES for N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide is CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)C3C[C@](C)(NC(=O)C(=O)N4C[C@@H]5CN(C)[C@@H]5C4)CC[C@]3(C)CC[C@]12C.
What is the InChIKey of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide?
The InChIKey is GQXWPSLKQUEAFZ-YDOMLJACSA-N. The full InChI is InChI=1S/C36H49N3O4/c1-21-23-8-9-27-34(4,24(23)16-26(40)29(21)41)13-15-36(6)28-17-33(3,12-10-32(28,2)11-14-35(27,36)5)37-30(42)31(43)39-19-22-18-38(7)25(22)20-39/h8-9,16,22,25,28,41H,10-15,17-20H2,1-7H3,(H,37,42)/t22-,25+,28?,32+,33+,34-,35+,36-/m0/s1.
What are the key properties of N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide?
N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide has a molecular weight of 587.81 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4aS,6aR,6aS,14aS)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicen-2-yl]-2-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.0]heptan-3-yl]-2-oxoacetamide is sourced from PubChem (CID 170730053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).