3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid

C32H37FN2O4 — CID 118074990

IUPAC3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccc(F)cn2)cc1C(C1CCCCC1)C1CC1(C)c1ccc(C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C32H37FN2O4/c1-20-25(17-28(39-20)27-14-13-24(33)19-34-27)30(21-7-5-4-6-8-21)26-18-32(26,2)23-11-9-22(10-12-23)31(38)35(3)16-15-29(36)37/h9-14,17,19,21,26,30H,4-8,15-16,18H2,1-3H3,(H,36,37)
InChIKeyVDHRRKUFTUDYBB-UHFFFAOYSA-N
MW532.66 g/mol
LogP6.98
Rot. Bonds9

About 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid

3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid (PubChem CID 118074990) has the molecular formula C32H37FN2O4 and a molecular weight of 532.66 g/mol. Its IUPAC name is 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid
PubChem CID118074990
Molecular FormulaC32H37FN2O4
Molecular Weight532.66 g/mol
Exact Mass532.27
IUPAC Name3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid
SMILESCc1oc(-c2ccc(F)cn2)cc1C(C1CCCCC1)C1CC1(C)c1ccc(C(=O)N(C)CCC(=O)O)cc1
InChIInChI=1S/C32H37FN2O4/c1-20-25(17-28(39-20)27-14-13-24(33)19-34-27)30(21-7-5-4-6-8-21)26-18-32(26,2)23-11-9-22(10-12-23)31(38)35(3)16-15-29(36)37/h9-14,17,19,21,26,30H,4-8,15-16,18H2,1-3H3,(H,36,37)
InChIKeyVDHRRKUFTUDYBB-UHFFFAOYSA-N
XLogP6.98
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.66
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid (CID 118074990) is 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid is Cc1oc(-c2ccc(F)cn2)cc1C(C1CCCCC1)C1CC1(C)c1ccc(C(=O)N(C)CCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid?
The InChIKey is VDHRRKUFTUDYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN2O4/c1-20-25(17-28(39-20)27-14-13-24(33)19-34-27)30(21-7-5-4-6-8-21)26-18-32(26,2)23-11-9-22(10-12-23)31(38)35(3)16-15-29(36)37/h9-14,17,19,21,26,30H,4-8,15-16,18H2,1-3H3,(H,36,37).
What are the key properties of 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid?
3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid has a molecular weight of 532.66 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[cyclohexyl-[5-(5-fluoro-2-pyridinyl)-2-methylfuran-3-yl]methyl]-1-methylcyclopropyl]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 118074990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).