propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate

C36H49N3O6 — CID 15021442

IUPACpropan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIInChI=1S/C36H49N3O6/c1-4-5-20-29(33(41)38-30(21-25-14-8-6-9-15-25)32(40)36(44)45-24(2)3)37-34(42)31(22-26-16-10-7-11-17-26)39-23-27-18-12-13-19-28(27)35(39)43/h7,10-13,16-19,24-25,29-32,40H,4-6,8-9,14-15,20-23H2,1-3H3,(H,37,42)(H,38,41)/t29-,30-,31-,32?/m0/s1
InChIKeyCQWJAQIOGDPLOY-WDJCGXDUSA-N
MW619.80 g/mol
LogP4.70
Rot. Bonds15

About propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate

propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate (PubChem CID 15021442) has the molecular formula C36H49N3O6 and a molecular weight of 619.80 g/mol. Its IUPAC name is propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate
PubChem CID15021442
Molecular FormulaC36H49N3O6
Molecular Weight619.80 g/mol
Exact Mass619.36
IUPAC Namepropan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate
SMILESCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIInChI=1S/C36H49N3O6/c1-4-5-20-29(33(41)38-30(21-25-14-8-6-9-15-25)32(40)36(44)45-24(2)3)37-34(42)31(22-26-16-10-7-11-17-26)39-23-27-18-12-13-19-28(27)35(39)43/h7,10-13,16-19,24-25,29-32,40H,4-6,8-9,14-15,20-23H2,1-3H3,(H,37,42)(H,38,41)/t29-,30-,31-,32?/m0/s1
InChIKeyCQWJAQIOGDPLOY-WDJCGXDUSA-N
XLogP4.70
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.80
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate?
The IUPAC name of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate (CID 15021442) is propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate.
What is the SMILES notation for propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate?
The canonical SMILES for propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate is CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate?
The InChIKey is CQWJAQIOGDPLOY-WDJCGXDUSA-N. The full InChI is InChI=1S/C36H49N3O6/c1-4-5-20-29(33(41)38-30(21-25-14-8-6-9-15-25)32(40)36(44)45-24(2)3)37-34(42)31(22-26-16-10-7-11-17-26)39-23-27-18-12-13-19-28(27)35(39)43/h7,10-13,16-19,24-25,29-32,40H,4-6,8-9,14-15,20-23H2,1-3H3,(H,37,42)(H,38,41)/t29-,30-,31-,32?/m0/s1.
What are the key properties of propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate?
propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate has a molecular weight of 619.80 g/mol, XLogP of 4.70, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-cyclohexyl-2-hydroxy-3-[[(2S)-2-[[(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]hexanoyl]amino]butanoate is sourced from PubChem (CID 15021442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).