(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid

C54H74N6O4 — CID 159020475

IUPAC(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid
SMILESCN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIInChI=1S/2C27H37N3O2/c2*1-29(18-9-3-6-13-23-16-15-21-10-7-8-14-25(21)28-23)24-17-19-30(20-24)26(27(31)32)22-11-4-2-5-12-22/h2*2,4-5,11-12,15-16,24,26H,3,6-10,13-14,17-20H2,1H3,(H,31,32)/t24-,26+;24-,26-/m11/s1
InChIKeyJTPXXTHGBLUGIB-VBYYZERYSA-N
MW871.22 g/mol
LogP9.01
Rot. Bonds20

About (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid

(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid (PubChem CID 159020475) has the molecular formula C54H74N6O4 and a molecular weight of 871.22 g/mol. Its IUPAC name is (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid
PubChem CID159020475
Molecular FormulaC54H74N6O4
Molecular Weight871.22 g/mol
Exact Mass870.58
IUPAC Name(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid
SMILESCN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1
InChIInChI=1S/2C27H37N3O2/c2*1-29(18-9-3-6-13-23-16-15-21-10-7-8-14-25(21)28-23)24-17-19-30(20-24)26(27(31)32)22-11-4-2-5-12-22/h2*2,4-5,11-12,15-16,24,26H,3,6-10,13-14,17-20H2,1H3,(H,31,32)/t24-,26+;24-,26-/m11/s1
InChIKeyJTPXXTHGBLUGIB-VBYYZERYSA-N
XLogP9.01
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid (CID 159020475) is (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid is CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@@H](C(=O)O)c2ccccc2)C1.CN(CCCCCc1ccc2c(n1)CCCC2)[C@@H]1CCN([C@H](C(=O)O)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?
The InChIKey is JTPXXTHGBLUGIB-VBYYZERYSA-N. The full InChI is InChI=1S/2C27H37N3O2/c2*1-29(18-9-3-6-13-23-16-15-21-10-7-8-14-25(21)28-23)24-17-19-30(20-24)26(27(31)32)22-11-4-2-5-12-22/h2*2,4-5,11-12,15-16,24,26H,3,6-10,13-14,17-20H2,1H3,(H,31,32)/t24-,26+;24-,26-/m11/s1.
What are the key properties of (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid?
(2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid has a molecular weight of 871.22 g/mol, XLogP of 9.01, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid;(2R)-2-[(3R)-3-[methyl-[5-(5,6,7,8-tetrahydroquinolin-2-yl)pentyl]amino]pyrrolidin-1-yl]-2-phenylacetic acid is sourced from PubChem (CID 159020475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).