(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C34H40N2O4 — CID 118899722

IUPAC(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC[C@@H]2C)ccn1
InChIInChI=1S/C34H40N2O4/c1-21-5-4-16-36(21)20-28-17-26(10-12-29(28)25-14-15-35-32(19-25)39-3)30-13-11-23-6-9-27(18-31(23)40-30)33(24-7-8-24)22(2)34(37)38/h6,9-10,12,14-15,17-19,21-22,24,30,33H,4-5,7-8,11,13,16,20H2,1-3H3,(H,37,38)/t21-,22-,30-,33-/m0/s1
InChIKeyKEXAGUPJEDINEZ-UNCCXVLHSA-N
MW540.70 g/mol
LogP7.02
Rot. Bonds9

About (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118899722) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118899722
Molecular FormulaC34H40N2O4
Molecular Weight540.70 g/mol
Exact Mass540.30
IUPAC Name(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC[C@@H]2C)ccn1
InChIInChI=1S/C34H40N2O4/c1-21-5-4-16-36(21)20-28-17-26(10-12-29(28)25-14-15-35-32(19-25)39-3)30-13-11-23-6-9-27(18-31(23)40-30)33(24-7-8-24)22(2)34(37)38/h6,9-10,12,14-15,17-19,21-22,24,30,33H,4-5,7-8,11,13,16,20H2,1-3H3,(H,37,38)/t21-,22-,30-,33-/m0/s1
InChIKeyKEXAGUPJEDINEZ-UNCCXVLHSA-N
XLogP7.02
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.70
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118899722) is (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2CCC[C@@H]2C)ccn1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is KEXAGUPJEDINEZ-UNCCXVLHSA-N. The full InChI is InChI=1S/C34H40N2O4/c1-21-5-4-16-36(21)20-28-17-26(10-12-29(28)25-14-15-35-32(19-25)39-3)30-13-11-23-6-9-27(18-31(23)40-30)33(24-7-8-24)22(2)34(37)38/h6,9-10,12,14-15,17-19,21-22,24,30,33H,4-5,7-8,11,13,16,20H2,1-3H3,(H,37,38)/t21-,22-,30-,33-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 540.70 g/mol, XLogP of 7.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[(2S)-2-[4-(2-methoxy-4-pyridinyl)-3-[[(2S)-2-methylpyrrolidin-1-yl]methyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118899722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).