ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium

C87H130NO14V- — CID 158513323

IUPACethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium
SMILESCC(C)(C)CC(=O)C[C@H](C(=O)C1CC2C([C@H]1C(=O)CC(CC1CCC1)C(=O)C(=O)CCC(=O)OC(C)(C)c1ccccc1)C2(C)C)C(C)(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(=O)CCC(=O)OC(C)(C)c1ccccc1)C2(C)C)C(C)(C)C.[CH2-]C.[V]
InChIInChI=1S/C43H62O7.C42H63NO7.C2H5.V/c1-40(2,3)25-29(44)23-32(41(4,5)6)39(49)30-24-31-37(42(31,7)8)36(30)34(46)22-27(21-26-15-14-16-26)38(48)33(45)19-20-35(47)50-43(9,10)28-17-12-11-13-18-28;1-39(2,3)24-29(44)23-30(40(4,5)6)38(49)43-25-31-35(41(31,7)8)36(43)33(46)22-27(21-26-15-14-16-26)37(48)32(45)19-20-34(47)50-42(9,10)28-17-12-11-13-18-28;1-2;/h11-13,17-18,26-27,30-32,36-37H,14-16,19-25H2,1-10H3;11-13,17-18,26-27,30-31,35-37,48H,14-16,19-25H2,1-10H3;1H2,2H3;/q;;-1;/t27?,30?,31?,32-,36-,37?;27?,30-,31+,35+,36-,37?;;/m11../s1
InChIKeyMQSIQUFLFFPWDO-WDWDIJAOSA-N
MW1464.93 g/mol
LogP17.00
Rot. Bonds33

About ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium

ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium (PubChem CID 158513323) has the molecular formula C87H130NO14V- and a molecular weight of 1464.93 g/mol. Its IUPAC name is ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium.

Molecular Properties

Compound Nameethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium
PubChem CID158513323
Molecular FormulaC87H130NO14V-
Molecular Weight1464.93 g/mol
Exact Mass1463.89
IUPAC Nameethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium
SMILESCC(C)(C)CC(=O)C[C@H](C(=O)C1CC2C([C@H]1C(=O)CC(CC1CCC1)C(=O)C(=O)CCC(=O)OC(C)(C)c1ccccc1)C2(C)C)C(C)(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(=O)CCC(=O)OC(C)(C)c1ccccc1)C2(C)C)C(C)(C)C.[CH2-]C.[V]
InChIInChI=1S/C43H62O7.C42H63NO7.C2H5.V/c1-40(2,3)25-29(44)23-32(41(4,5)6)39(49)30-24-31-37(42(31,7)8)36(30)34(46)22-27(21-26-15-14-16-26)38(48)33(45)19-20-35(47)50-43(9,10)28-17-12-11-13-18-28;1-39(2,3)24-29(44)23-30(40(4,5)6)38(49)43-25-31-35(41(31,7)8)36(43)33(46)22-27(21-26-15-14-16-26)37(48)32(45)19-20-34(47)50-42(9,10)28-17-12-11-13-18-28;1-2;/h11-13,17-18,26-27,30-32,36-37H,14-16,19-25H2,1-10H3;11-13,17-18,26-27,30-31,35-37,48H,14-16,19-25H2,1-10H3;1H2,2H3;/q;;-1;/t27?,30?,31?,32-,36-,37?;27?,30-,31+,35+,36-,37?;;/m11../s1
InChIKeyMQSIQUFLFFPWDO-WDWDIJAOSA-N
XLogP17.00
TPSA229.70 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds33
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.93
LogP ≤ 517.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium with MolForge

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Related Compounds

(3S)-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)-2,5-dioxopentanamide
CID 158756365
(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 58132347
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)-2,5-dioxopentanamide
CID 58262974
1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158860601
5-[(1S,2R,3R,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide
CID 162302749
(3S)-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)-2,5-dioxopentanamide;(3R)-1-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)hexane-1,4,5-trione
CID 158756364
N-tert-butyl-8-[(2S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-N-methyl-4,5,8-trioxooctane-1-sulfonamide
CID 58263210
tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4-hydroxy-5,8-dioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[(1R)-2-[3-(cyclopropylmethyl)-8-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-4,5,8-trioxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;2-iodopropane
CID 160866203
benzyl 6-(cyclobutylmethyl)-8-[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-4,5,8-trioxooctanoate
CID 159834553
5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 158439170
5-[(1R,2S)-3-[(2S)-2-tert-butyl-4-oxo-5-(1-phenylsulfanylcyclohexyl)pentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
CID 160569379
3-(cyclobutylmethyl)-5-[(1R)-3-[(2S)-6,6-dimethyl-4-oxo-2-[(prop-2-enoylamino)methyl]heptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hydroxy-5-oxopentanamide
CID 158228563

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium?
The IUPAC name of ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium (CID 158513323) is ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium.
What is the SMILES notation for ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium?
The canonical SMILES for ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium is CC(C)(C)CC(=O)C[C@H](C(=O)C1CC2C([C@H]1C(=O)CC(CC1CCC1)C(=O)C(=O)CCC(=O)OC(C)(C)c1ccccc1)C2(C)C)C(C)(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(O)C(=O)CCC(=O)OC(C)(C)c1ccccc1)C2(C)C)C(C)(C)C.[CH2-]C.[V].
What is the InChIKey of ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium?
The InChIKey is MQSIQUFLFFPWDO-WDWDIJAOSA-N. The full InChI is InChI=1S/C43H62O7.C42H63NO7.C2H5.V/c1-40(2,3)25-29(44)23-32(41(4,5)6)39(49)30-24-31-37(42(31,7)8)36(30)34(46)22-27(21-26-15-14-16-26)38(48)33(45)19-20-35(47)50-43(9,10)28-17-12-11-13-18-28;1-39(2,3)24-29(44)23-30(40(4,5)6)38(49)43-25-31-35(41(31,7)8)36(43)33(46)22-27(21-26-15-14-16-26)37(48)32(45)19-20-34(47)50-42(9,10)28-17-12-11-13-18-28;1-2;/h11-13,17-18,26-27,30-32,36-37H,14-16,19-25H2,1-10H3;11-13,17-18,26-27,30-31,35-37,48H,14-16,19-25H2,1-10H3;1H2,2H3;/q;;-1;/t27?,30?,31?,32-,36-,37?;27?,30-,31+,35+,36-,37?;;/m11../s1.
What are the key properties of ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium?
ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium has a molecular weight of 1464.93 g/mol, XLogP of 17.00, 33 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenylpropan-2-yl 8-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-(cyclobutylmethyl)-5-hydroxy-4,8-dioxooctanoate;2-phenylpropan-2-yl 8-[(2R)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-2-bicyclo[3.1.0]hexanyl]-6-(cyclobutylmethyl)-4,5,8-trioxooctanoate;vanadium is sourced from PubChem (CID 158513323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).