3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid

C42H49NO9 — CID 19783378

IUPAC3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)C2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2C(O)CC(=O)O)cc1
InChIInChI=1S/C42H49NO9/c1-42(2,3)52-41(47)43(25-29-20-22-33(48-4)23-21-29)37-36(34(44)24-35(45)46)38(49-26-30-14-8-5-9-15-30)40(51-28-32-18-12-7-13-19-32)39(37)50-27-31-16-10-6-11-17-31/h5-23,34,36-40,44H,24-28H2,1-4H3,(H,45,46)
InChIKeyHLBWJTQBLCADCL-UHFFFAOYSA-N
MW711.85 g/mol
LogP7.02
Rot. Bonds16

About 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid

3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid (PubChem CID 19783378) has the molecular formula C42H49NO9 and a molecular weight of 711.85 g/mol. Its IUPAC name is 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
PubChem CID19783378
Molecular FormulaC42H49NO9
Molecular Weight711.85 g/mol
Exact Mass711.34
IUPAC Name3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid
SMILESCOc1ccc(CN(C(=O)OC(C)(C)C)C2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2C(O)CC(=O)O)cc1
InChIInChI=1S/C42H49NO9/c1-42(2,3)52-41(47)43(25-29-20-22-33(48-4)23-21-29)37-36(34(44)24-35(45)46)38(49-26-30-14-8-5-9-15-30)40(51-28-32-18-12-7-13-19-32)39(37)50-27-31-16-10-6-11-17-31/h5-23,34,36-40,44H,24-28H2,1-4H3,(H,45,46)
InChIKeyHLBWJTQBLCADCL-UHFFFAOYSA-N
XLogP7.02
TPSA123.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.85
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid (CID 19783378) is 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid is COc1ccc(CN(C(=O)OC(C)(C)C)C2C(OCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2C(O)CC(=O)O)cc1.
What is the InChIKey of 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
The InChIKey is HLBWJTQBLCADCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49NO9/c1-42(2,3)52-41(47)43(25-29-20-22-33(48-4)23-21-29)37-36(34(44)24-35(45)46)38(49-26-30-14-8-5-9-15-30)40(51-28-32-18-12-7-13-19-32)39(37)50-27-31-16-10-6-11-17-31/h5-23,34,36-40,44H,24-28H2,1-4H3,(H,45,46).
What are the key properties of 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid?
3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid has a molecular weight of 711.85 g/mol, XLogP of 7.02, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-[(4-methoxyphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4,5-tris(phenylmethoxy)cyclopentyl]propanoic acid is sourced from PubChem (CID 19783378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).