1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

C33H33FN2O4 — CID 123155648

IUPAC1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cccc(CC2(C(=O)O)CC2)c1)[C@@H](c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C1CCCC1
InChIInChI=1S/C33H33FN2O4/c34-28-10-4-9-26-27(28)20-36(31(26)38)19-21-11-13-24(14-12-21)29(23-6-1-2-7-23)30(37)35-25-8-3-5-22(17-25)18-33(15-16-33)32(39)40/h3-5,8-14,17,20,23,29,38H,1-2,6-7,15-16,18-19H2,(H,35,37)(H,39,40)/t29-/m1/s1
InChIKeyTXMOVOTZUPHHSQ-GDLZYMKVSA-N
MW540.64 g/mol
LogP6.85
Rot. Bonds9

About 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid

1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 123155648) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID123155648
Molecular FormulaC33H33FN2O4
Molecular Weight540.64 g/mol
Exact Mass540.24
IUPAC Name1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1cccc(CC2(C(=O)O)CC2)c1)[C@@H](c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C1CCCC1
InChIInChI=1S/C33H33FN2O4/c34-28-10-4-9-26-27(28)20-36(31(26)38)19-21-11-13-24(14-12-21)29(23-6-1-2-7-23)30(37)35-25-8-3-5-22(17-25)18-33(15-16-33)32(39)40/h3-5,8-14,17,20,23,29,38H,1-2,6-7,15-16,18-19H2,(H,35,37)(H,39,40)/t29-/m1/s1
InChIKeyTXMOVOTZUPHHSQ-GDLZYMKVSA-N
XLogP6.85
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid (CID 123155648) is 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1cccc(CC2(C(=O)O)CC2)c1)[C@@H](c1ccc(Cn2cc3c(F)cccc3c2O)cc1)C1CCCC1.
What is the InChIKey of 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is TXMOVOTZUPHHSQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H33FN2O4/c34-28-10-4-9-26-27(28)20-36(31(26)38)19-21-11-13-24(14-12-21)29(23-6-1-2-7-23)30(37)35-25-8-3-5-22(17-25)18-33(15-16-33)32(39)40/h3-5,8-14,17,20,23,29,38H,1-2,6-7,15-16,18-19H2,(H,35,37)(H,39,40)/t29-/m1/s1.
What are the key properties of 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid?
1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 540.64 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[(2R)-2-cyclopentyl-2-[4-[(4-fluoro-1-hydroxyisoindol-2-yl)methyl]phenyl]acetyl]amino]phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123155648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).