3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid

C30H43N5O7 — CID 58355100

IUPAC3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CCC(=O)O)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H43N5O7/c1-20(2)17-35(28(39)26-31-23-8-6-7-9-24(23)34(26)11-10-25(36)37)22-16-21(27(38)32-12-14-41-15-13-32)18-33(19-22)29(40)42-30(3,4)5/h6-9,20-22H,10-19H2,1-5H3,(H,36,37)/t21-,22+/m1/s1
InChIKeyXGPLYBKQOGSXEO-YADHBBJMSA-N
MW585.70 g/mol
LogP3.09
Rot. Bonds8

About 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid

3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid (PubChem CID 58355100) has the molecular formula C30H43N5O7 and a molecular weight of 585.70 g/mol. Its IUPAC name is 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid
PubChem CID58355100
Molecular FormulaC30H43N5O7
Molecular Weight585.70 g/mol
Exact Mass585.32
IUPAC Name3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid
SMILESCC(C)CN(C(=O)c1nc2ccccc2n1CCC(=O)O)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C30H43N5O7/c1-20(2)17-35(28(39)26-31-23-8-6-7-9-24(23)34(26)11-10-25(36)37)22-16-21(27(38)32-12-14-41-15-13-32)18-33(19-22)29(40)42-30(3,4)5/h6-9,20-22H,10-19H2,1-5H3,(H,36,37)/t21-,22+/m1/s1
InChIKeyXGPLYBKQOGSXEO-YADHBBJMSA-N
XLogP3.09
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.70
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid (CID 58355100) is 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid is CC(C)CN(C(=O)c1nc2ccccc2n1CCC(=O)O)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is XGPLYBKQOGSXEO-YADHBBJMSA-N. The full InChI is InChI=1S/C30H43N5O7/c1-20(2)17-35(28(39)26-31-23-8-6-7-9-24(23)34(26)11-10-25(36)37)22-16-21(27(38)32-12-14-41-15-13-32)18-33(19-22)29(40)42-30(3,4)5/h6-9,20-22H,10-19H2,1-5H3,(H,36,37)/t21-,22+/m1/s1.
What are the key properties of 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid?
3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 585.70 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(3S,5R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-(morpholine-4-carbonyl)piperidin-3-yl]-(2-methylpropyl)carbamoyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 58355100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).