[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

C30H39N3O5 — CID 139090097

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCc1ccc(NC(=O)N[C@@]2(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N(CCO)c3ccccc32)cc1
InChIInChI=1S/C30H39N3O5/c1-19(2)23-14-11-21(4)17-26(23)38-27(35)18-30(32-29(37)31-22-12-9-20(3)10-13-22)24-7-5-6-8-25(24)33(15-16-34)28(30)36/h5-10,12-13,19,21,23,26,34H,11,14-18H2,1-4H3,(H2,31,32,37)/t21-,23+,26-,30-/m1/s1
InChIKeyGXXVGGYRNLITJD-WXVXSOMFSA-N
MW521.66 g/mol
LogP4.75
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (PubChem CID 139090097) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
PubChem CID139090097
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCc1ccc(NC(=O)N[C@@]2(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N(CCO)c3ccccc32)cc1
InChIInChI=1S/C30H39N3O5/c1-19(2)23-14-11-21(4)17-26(23)38-27(35)18-30(32-29(37)31-22-12-9-20(3)10-13-22)24-7-5-6-8-25(24)33(15-16-34)28(30)36/h5-10,12-13,19,21,23,26,34H,11,14-18H2,1-4H3,(H2,31,32,37)/t21-,23+,26-,30-/m1/s1
InChIKeyGXXVGGYRNLITJD-WXVXSOMFSA-N
XLogP4.75
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (CID 139090097) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is Cc1ccc(NC(=O)N[C@@]2(CC(=O)O[C@@H]3C[C@H](C)CC[C@H]3C(C)C)C(=O)N(CCO)c3ccccc32)cc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The InChIKey is GXXVGGYRNLITJD-WXVXSOMFSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-19(2)23-14-11-21(4)17-26(23)38-27(35)18-30(32-29(37)31-22-12-9-20(3)10-13-22)24-7-5-6-8-25(24)33(15-16-34)28(30)36/h5-10,12-13,19,21,23,26,34H,11,14-18H2,1-4H3,(H2,31,32,37)/t21-,23+,26-,30-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate has a molecular weight of 521.66 g/mol, XLogP of 4.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(3R)-1-(2-hydroxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 139090097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).