tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate

C29H50N2O6 — CID 58311001

IUPACtert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
SMILESCCCCCCCNC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(=O)OC)C2(C)C
InChIInChI=1S/C29H50N2O6/c1-9-10-11-12-13-14-30-17-20(16-23(33)37-28(3,4)5)26(34)31-18-21-24(29(21,6)7)25(31)22(32)15-19(2)27(35)36-8/h19-21,24-25,30H,9-18H2,1-8H3/t19-,20+,21+,24+,25-/m1/s1
InChIKeyHGJLVLOVOPKJAZ-GHOMIUGCSA-N
MW522.73 g/mol
LogP4.15
Rot. Bonds15

About tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate

tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate (PubChem CID 58311001) has the molecular formula C29H50N2O6 and a molecular weight of 522.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
PubChem CID58311001
Molecular FormulaC29H50N2O6
Molecular Weight522.73 g/mol
Exact Mass522.37
IUPAC Nametert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate
SMILESCCCCCCCNC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(=O)OC)C2(C)C
InChIInChI=1S/C29H50N2O6/c1-9-10-11-12-13-14-30-17-20(16-23(33)37-28(3,4)5)26(34)31-18-21-24(29(21,6)7)25(31)22(32)15-19(2)27(35)36-8/h19-21,24-25,30H,9-18H2,1-8H3/t19-,20+,21+,24+,25-/m1/s1
InChIKeyHGJLVLOVOPKJAZ-GHOMIUGCSA-N
XLogP4.15
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate (CID 58311001) is tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate is CCCCCCCNC[C@H](CC(=O)OC(C)(C)C)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](C)C(=O)OC)C2(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
The InChIKey is HGJLVLOVOPKJAZ-GHOMIUGCSA-N. The full InChI is InChI=1S/C29H50N2O6/c1-9-10-11-12-13-14-30-17-20(16-23(33)37-28(3,4)5)26(34)31-18-21-24(29(21,6)7)25(31)22(32)15-19(2)27(35)36-8/h19-21,24-25,30H,9-18H2,1-8H3/t19-,20+,21+,24+,25-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate?
tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate has a molecular weight of 522.73 g/mol, XLogP of 4.15, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(heptylamino)methyl]-4-[(1R,2S,5S)-2-[(3R)-4-methoxy-3-methyl-4-oxobutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-4-oxobutanoate is sourced from PubChem (CID 58311001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).