methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate

C27H46N2O7 — CID 58311275

IUPACmethyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate
SMILESCOC(=O)C(CCCCN)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)CC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C27H46N2O7/c1-26(2,3)36-21(32)15-17(11-9-13-30)24(33)29-16-19-22(27(19,4)5)23(29)20(31)14-18(25(34)35-6)10-7-8-12-28/h17-19,22-23,30H,7-16,28H2,1-6H3/t17-,18?,19?,22+,23-/m1/s1
InChIKeyCHTNYDDSHWBJJI-KOTXJCHXSA-N
MW510.67 g/mol
LogP2.47
Rot. Bonds14

About methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate

methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate (PubChem CID 58311275) has the molecular formula C27H46N2O7 and a molecular weight of 510.67 g/mol. Its IUPAC name is methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate.

Molecular Properties

Compound Namemethyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate
PubChem CID58311275
Molecular FormulaC27H46N2O7
Molecular Weight510.67 g/mol
Exact Mass510.33
IUPAC Namemethyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate
SMILESCOC(=O)C(CCCCN)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)CC(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C27H46N2O7/c1-26(2,3)36-21(32)15-17(11-9-13-30)24(33)29-16-19-22(27(19,4)5)23(29)20(31)14-18(25(34)35-6)10-7-8-12-28/h17-19,22-23,30H,7-16,28H2,1-6H3/t17-,18?,19?,22+,23-/m1/s1
InChIKeyCHTNYDDSHWBJJI-KOTXJCHXSA-N
XLogP2.47
TPSA136.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate?
The IUPAC name of methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate (CID 58311275) is methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate.
What is the SMILES notation for methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate?
The canonical SMILES for methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate is COC(=O)C(CCCCN)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@H](CCCO)CC(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate?
The InChIKey is CHTNYDDSHWBJJI-KOTXJCHXSA-N. The full InChI is InChI=1S/C27H46N2O7/c1-26(2,3)36-21(32)15-17(11-9-13-30)24(33)29-16-19-22(27(19,4)5)23(29)20(31)14-18(25(34)35-6)10-7-8-12-28/h17-19,22-23,30H,7-16,28H2,1-6H3/t17-,18?,19?,22+,23-/m1/s1.
What are the key properties of methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate?
methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate has a molecular weight of 510.67 g/mol, XLogP of 2.47, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-2-[2-[(1R,2S)-3-[(2R)-5-hydroxy-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]hexanoate is sourced from PubChem (CID 58311275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).