6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid

C29H36N2O2 — CID 68912107

IUPAC6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid
SMILESC[C@@H](NC[C@H]1CN(CCCCCC(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C29H36N2O2/c1-22(26-16-10-14-23-13-7-8-15-27(23)26)30-19-25-20-31(18-9-3-6-17-29(32)33)21-28(25)24-11-4-2-5-12-24/h2,4-5,7-8,10-16,22,25,28,30H,3,6,9,17-21H2,1H3,(H,32,33)/t22-,25+,28-/m1/s1
InChIKeyYZOANZOVFXNFKQ-MDQGVCTMSA-N
MW444.62 g/mol
LogP5.85
Rot. Bonds11

About 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid

6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid (PubChem CID 68912107) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid
PubChem CID68912107
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid
SMILESC[C@@H](NC[C@H]1CN(CCCCCC(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C29H36N2O2/c1-22(26-16-10-14-23-13-7-8-15-27(23)26)30-19-25-20-31(18-9-3-6-17-29(32)33)21-28(25)24-11-4-2-5-12-24/h2,4-5,7-8,10-16,22,25,28,30H,3,6,9,17-21H2,1H3,(H,32,33)/t22-,25+,28-/m1/s1
InChIKeyYZOANZOVFXNFKQ-MDQGVCTMSA-N
XLogP5.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine
CID 68913856
(1R)-N-[[(3S,4S)-1-benzyl-4-phenylpyrrolidin-3-yl]methyl]-1-naphthalen-1-ylethanamine;dihydrochloride
CID 68913855
ethyl 7-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]-7-oxoheptanoate
CID 68914376
(1R)-N-[(1-methylsulfonyl-4-phenylpyrrolidin-3-yl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 68915998
2-[4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]phenoxy]acetic acid;hydrochloride
CID 68910452
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
5-[[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 59178665
(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
CID 59178554
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 162324135
3,5-difluoro-4-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]benzoic acid;ethane
CID 91183060

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid?
The IUPAC name of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid (CID 68912107) is 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid?
The canonical SMILES for 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid is C[C@@H](NC[C@H]1CN(CCCCCC(=O)O)C[C@@H]1c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid?
The InChIKey is YZOANZOVFXNFKQ-MDQGVCTMSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-22(26-16-10-14-23-13-7-8-15-27(23)26)30-19-25-20-31(18-9-3-6-17-29(32)33)21-28(25)24-11-4-2-5-12-24/h2,4-5,7-8,10-16,22,25,28,30H,3,6,9,17-21H2,1H3,(H,32,33)/t22-,25+,28-/m1/s1.
What are the key properties of 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid?
6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid has a molecular weight of 444.62 g/mol, XLogP of 5.85, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidin-1-yl]hexanoic acid is sourced from PubChem (CID 68912107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).