methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C33H41N3O6 — CID 140545438

IUPACmethyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C#N)c3)ccc21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O6/c1-33(2,3)42-32(39)35(4)29(31(38)40-5)19-30(37)36-16-15-24-18-26(12-14-28(24)36)41-21-22-11-13-27(25(17-22)20-34)23-9-7-6-8-10-23/h11-14,17-18,23,29H,6-10,15-16,19,21H2,1-5H3/t29-/m1/s1
InChIKeyKLSDRCNVYVRLSD-GDLZYMKVSA-N
MW575.71 g/mol
LogP5.87
Rot. Bonds8

About methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 140545438) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
PubChem CID140545438
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Namemethyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C#N)c3)ccc21)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O6/c1-33(2,3)42-32(39)35(4)29(31(38)40-5)19-30(37)36-16-15-24-18-26(12-14-28(24)36)41-21-22-11-13-27(25(17-22)20-34)23-9-7-6-8-10-23/h11-14,17-18,23,29H,6-10,15-16,19,21H2,1-5H3/t29-/m1/s1
InChIKeyKLSDRCNVYVRLSD-GDLZYMKVSA-N
XLogP5.87
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 140545438) is methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is COC(=O)[C@@H](CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)c(C#N)c3)ccc21)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
The InChIKey is KLSDRCNVYVRLSD-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-33(2,3)42-32(39)35(4)29(31(38)40-5)19-30(37)36-16-15-24-18-26(12-14-28(24)36)41-21-22-11-13-27(25(17-22)20-34)23-9-7-6-8-10-23/h11-14,17-18,23,29H,6-10,15-16,19,21H2,1-5H3/t29-/m1/s1.
What are the key properties of methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?
methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 575.71 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-[5-[(3-cyano-4-cyclohexylphenyl)methoxy]-2,3-dihydroindol-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 140545438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).