2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid

C33H45N3O2 — CID 163561576

IUPAC2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H45N3O2/c1-25(2)22-36(24-33(37)38)31-19-30(32(20-31)29-9-4-3-5-10-29)23-35-17-15-27(16-18-35)8-6-7-26-11-13-28(21-34)14-12-26/h3-5,9-14,25,27,30-32H,6-8,15-20,22-24H2,1-2H3,(H,37,38)/t30-,31?,32-/m1/s1
InChIKeyFRQOBCFBUKOYLQ-DTEXJYPJSA-N
MW515.74 g/mol
LogP6.20
Rot. Bonds12

About 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid

2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 163561576) has the molecular formula C33H45N3O2 and a molecular weight of 515.74 g/mol. Its IUPAC name is 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid
PubChem CID163561576
Molecular FormulaC33H45N3O2
Molecular Weight515.74 g/mol
Exact Mass515.35
IUPAC Name2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2ccccc2)C1
InChIInChI=1S/C33H45N3O2/c1-25(2)22-36(24-33(37)38)31-19-30(32(20-31)29-9-4-3-5-10-29)23-35-17-15-27(16-18-35)8-6-7-26-11-13-28(21-34)14-12-26/h3-5,9-14,25,27,30-32H,6-8,15-20,22-24H2,1-2H3,(H,37,38)/t30-,31?,32-/m1/s1
InChIKeyFRQOBCFBUKOYLQ-DTEXJYPJSA-N
XLogP6.20
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.74
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid (CID 163561576) is 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C1C[C@H](CN2CCC(CCCc3ccc(C#N)cc3)CC2)[C@@H](c2ccccc2)C1.
What is the InChIKey of 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is FRQOBCFBUKOYLQ-DTEXJYPJSA-N. The full InChI is InChI=1S/C33H45N3O2/c1-25(2)22-36(24-33(37)38)31-19-30(32(20-31)29-9-4-3-5-10-29)23-35-17-15-27(16-18-35)8-6-7-26-11-13-28(21-34)14-12-26/h3-5,9-14,25,27,30-32H,6-8,15-20,22-24H2,1-2H3,(H,37,38)/t30-,31?,32-/m1/s1.
What are the key properties of 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid?
2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 515.74 g/mol, XLogP of 6.20, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,4S)-3-[[4-[3-(4-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 163561576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).