diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate

C28H46N2O10 — CID 66902563

IUPACdiethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C(=O)OCC)(N(N)C(=O)[C@H](CCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H]2O
InChIInChI=1S/C28H46N2O10/c1-9-37-24(35)20-19-17(31)15-28(21(19)20,25(36)38-10-2)30(29)22(33)16(23(34)40-27(6,7)8)13-11-12-14-18(32)39-26(3,4)5/h16-17,19-21,31H,9-15,29H2,1-8H3/t16-,17-,19-,20-,21-,28-/m0/s1
InChIKeyOXTFKMKCUATVNQ-XQGJCNAESA-N
MW570.68 g/mol
LogP2.04
Rot. Bonds12

About diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 66902563) has the molecular formula C28H46N2O10 and a molecular weight of 570.68 g/mol. Its IUPAC name is diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
PubChem CID66902563
Molecular FormulaC28H46N2O10
Molecular Weight570.68 g/mol
Exact Mass570.32
IUPAC Namediethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C(=O)OCC)(N(N)C(=O)[C@H](CCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H]2O
InChIInChI=1S/C28H46N2O10/c1-9-37-24(35)20-19-17(31)15-28(21(19)20,25(36)38-10-2)30(29)22(33)16(23(34)40-27(6,7)8)13-11-12-14-18(32)39-26(3,4)5/h16-17,19-21,31H,9-15,29H2,1-8H3/t16-,17-,19-,20-,21-,28-/m0/s1
InChIKeyOXTFKMKCUATVNQ-XQGJCNAESA-N
XLogP2.04
TPSA171.76 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate with MolForge

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Related Compounds

diethyl 4-hydroxy-2-[[[(2-methylpropan-2-yl)oxycarbonylamino]-propanoylamino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 69259255
diethyl 4-hydroxy-2-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-propanoylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 69258170
diethyl (1S,2S,4S,5R,6R)-2-[acetamido(propanoyl)amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 66902735
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhexanoate
CID 14003425
diethyl (2S,4R,5R,6R)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 57106562
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
diethyl (1S,2R,4S,5S,6R)-4-(2-methoxy-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850311
ethyl (1R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2-hydroxyethyl)cyclopropane-1-carboxylate
CID 140586259
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 59712930
ditert-butyl 2-(6-oxoheptyl)propanedioate
CID 58794714
6-O-ethenyl 2-O-ethyl (1S,2S,4S,5R,6R)-4-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90917225

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The IUPAC name of diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 66902563) is diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate.
What is the SMILES notation for diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The canonical SMILES for diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@@](C(=O)OCC)(N(N)C(=O)[C@H](CCCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@H]2O.
What is the InChIKey of diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
The InChIKey is OXTFKMKCUATVNQ-XQGJCNAESA-N. The full InChI is InChI=1S/C28H46N2O10/c1-9-37-24(35)20-19-17(31)15-28(21(19)20,25(36)38-10-2)30(29)22(33)16(23(34)40-27(6,7)8)13-11-12-14-18(32)39-26(3,4)5/h16-17,19-21,31H,9-15,29H2,1-8H3/t16-,17-,19-,20-,21-,28-/m0/s1.
What are the key properties of diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate?
diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 570.68 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1S,2S,4S,5R,6R)-2-[amino-[(2S)-7-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoyl]amino]-4-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 66902563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).