1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

C33H42ClN3O4 — CID 155199197

IUPAC1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C3CCCC3)C[C@H]2C(=O)N2CC[C@@H](c3ccc(Cl)cc3N3CCC(C(=O)O)CC3)C2)cc1
InChIInChI=1S/C33H42ClN3O4/c1-41-27-9-6-22(7-10-27)29-20-37(26-4-2-3-5-26)21-30(29)32(38)36-17-14-24(19-36)28-11-8-25(34)18-31(28)35-15-12-23(13-16-35)33(39)40/h6-11,18,23-24,26,29-30H,2-5,12-17,19-21H2,1H3,(H,39,40)/t24-,29+,30-/m1/s1
InChIKeyGYOFFYUBVPHFGF-NRSKXHDUSA-N
MW580.17 g/mol
LogP5.62
Rot. Bonds7

About 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid

1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid (PubChem CID 155199197) has the molecular formula C33H42ClN3O4 and a molecular weight of 580.17 g/mol. Its IUPAC name is 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
PubChem CID155199197
Molecular FormulaC33H42ClN3O4
Molecular Weight580.17 g/mol
Exact Mass579.29
IUPAC Name1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C3CCCC3)C[C@H]2C(=O)N2CC[C@@H](c3ccc(Cl)cc3N3CCC(C(=O)O)CC3)C2)cc1
InChIInChI=1S/C33H42ClN3O4/c1-41-27-9-6-22(7-10-27)29-20-37(26-4-2-3-5-26)21-30(29)32(38)36-17-14-24(19-36)28-11-8-25(34)18-31(28)35-15-12-23(13-16-35)33(39)40/h6-11,18,23-24,26,29-30H,2-5,12-17,19-21H2,1H3,(H,39,40)/t24-,29+,30-/m1/s1
InChIKeyGYOFFYUBVPHFGF-NRSKXHDUSA-N
XLogP5.62
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.17
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid (CID 155199197) is 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid is COc1ccc([C@@H]2CN(C3CCCC3)C[C@H]2C(=O)N2CC[C@@H](c3ccc(Cl)cc3N3CCC(C(=O)O)CC3)C2)cc1.
What is the InChIKey of 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is GYOFFYUBVPHFGF-NRSKXHDUSA-N. The full InChI is InChI=1S/C33H42ClN3O4/c1-41-27-9-6-22(7-10-27)29-20-37(26-4-2-3-5-26)21-30(29)32(38)36-17-14-24(19-36)28-11-8-25(34)18-31(28)35-15-12-23(13-16-35)33(39)40/h6-11,18,23-24,26,29-30H,2-5,12-17,19-21H2,1H3,(H,39,40)/t24-,29+,30-/m1/s1.
What are the key properties of 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid?
1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 580.17 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-[(3S)-1-[(3S,4R)-1-cyclopentyl-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 155199197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).