(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

About (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 161054939) has the molecular formula C43H51N3O5 and a molecular weight of 689.90 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	161054939
Molecular Formula	C43H51N3O5
Molecular Weight	689.90 g/mol
Exact Mass	689.38
IUPAC Name	(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILES	CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC(C)C)cc4)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1
InChI	InChI=1S/C43H51N3O5/c1-4-5-6-7-8-24-51-38-21-19-33(20-22-38)37-28-44-41(45-29-37)35-17-13-32(14-18-35)26-36(42(48)46-23-9-10-39(46)43(49)50)27-40(47)34-15-11-31(12-16-34)25-30(2)3/h11-22,28-30,36,39H,4-10,23-27H2,1-3H3,(H,49,50)/t36-,39+/m1/s1
InChIKey	UCPUXZJCWBOMNK-VWMWMKPNSA-N
XLogP	8.87
TPSA	109.69 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	18
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.90
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 161054939) is (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](CC(=O)c4ccc(CC(C)C)cc4)C(=O)N4CCC[C@H]4C(=O)O)cc3)nc2)cc1.

What is the InChIKey of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UCPUXZJCWBOMNK-VWMWMKPNSA-N. The full InChI is InChI=1S/C43H51N3O5/c1-4-5-6-7-8-24-51-38-21-19-33(20-22-38)37-28-44-41(45-29-37)35-17-13-32(14-18-35)26-36(42(48)46-23-9-10-39(46)43(49)50)27-40(47)34-15-11-31(12-16-34)25-30(2)3/h11-22,28-30,36,39H,4-10,23-27H2,1-3H3,(H,49,50)/t36-,39+/m1/s1.

What are the key properties of (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 689.90 g/mol, XLogP of 8.87, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-2-[[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]methyl]-4-[4-(2-methylpropyl)phenyl]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 161054939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).