(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid

About (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid

(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid (PubChem CID 68512615) has the molecular formula C31H42N2O8 and a molecular weight of 570.68 g/mol. Its IUPAC name is (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name	(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
PubChem CID	68512615
Molecular Formula	C31H42N2O8
Molecular Weight	570.68 g/mol
Exact Mass	570.29
IUPAC Name	(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid
SMILES	COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1
InChI	InChI=1S/C31H42N2O8/c1-38-13-5-6-22-16-23(18-27(17-22)41-15-14-39-2)20-33(25-9-10-25)29(34)28-21-32(30(35)36)12-11-31(28,37)24-7-4-8-26(19-24)40-3/h4,7-8,16-19,25,28,37H,5-6,9-15,20-21H2,1-3H3,(H,35,36)/t28-,31+/m1/s1
InChIKey	QRWYCUVQEPHFDK-MVSFAKPFSA-N
XLogP	3.68
TPSA	118.00 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid (CID 68512615) is (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid?

The canonical SMILES for (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2cccc(OC)c2)C2CC2)cc(OCCOC)c1.

What is the InChIKey of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid?

The InChIKey is QRWYCUVQEPHFDK-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H42N2O8/c1-38-13-5-6-22-16-23(18-27(17-22)41-15-14-39-2)20-33(25-9-10-25)29(34)28-21-32(30(35)36)12-11-31(28,37)24-7-4-8-26(19-24)40-3/h4,7-8,16-19,25,28,37H,5-6,9-15,20-21H2,1-3H3,(H,35,36)/t28-,31+/m1/s1.

What are the key properties of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid?

(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid has a molecular weight of 570.68 g/mol, XLogP of 3.68, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(3-methoxyphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68512615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).