(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid

C30H41N3O8 — CID 68513582

IUPAC(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccc(=O)n(C)c2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C30H41N3O8/c1-31-19-23(6-9-27(31)34)30(38)10-11-32(29(36)37)20-26(30)28(35)33(24-7-8-24)18-22-15-21(5-4-12-39-2)16-25(17-22)41-14-13-40-3/h6,9,15-17,19,24,26,38H,4-5,7-8,10-14,18,20H2,1-3H3,(H,36,37)/t26-,30+/m1/s1
InChIKeyCUGFQPXMFVJGHT-VIZCGCQYSA-N
MW571.67 g/mol
LogP2.37
Rot. Bonds13

About (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid

(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid (PubChem CID 68513582) has the molecular formula C30H41N3O8 and a molecular weight of 571.67 g/mol. Its IUPAC name is (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid
PubChem CID68513582
Molecular FormulaC30H41N3O8
Molecular Weight571.67 g/mol
Exact Mass571.29
IUPAC Name(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccc(=O)n(C)c2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C30H41N3O8/c1-31-19-23(6-9-27(31)34)30(38)10-11-32(29(36)37)20-26(30)28(35)33(24-7-8-24)18-22-15-21(5-4-12-39-2)16-25(17-22)41-14-13-40-3/h6,9,15-17,19,24,26,38H,4-5,7-8,10-14,18,20H2,1-3H3,(H,36,37)/t26-,30+/m1/s1
InChIKeyCUGFQPXMFVJGHT-VIZCGCQYSA-N
XLogP2.37
TPSA130.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic 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 (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid (CID 68513582) is (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)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-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2ccc(=O)n(C)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-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid?
The InChIKey is CUGFQPXMFVJGHT-VIZCGCQYSA-N. The full InChI is InChI=1S/C30H41N3O8/c1-31-19-23(6-9-27(31)34)30(38)10-11-32(29(36)37)20-26(30)28(35)33(24-7-8-24)18-22-15-21(5-4-12-39-2)16-25(17-22)41-14-13-40-3/h6,9,15-17,19,24,26,38H,4-5,7-8,10-14,18,20H2,1-3H3,(H,36,37)/t26-,30+/m1/s1.
What are the key properties of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid?
(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid has a molecular weight of 571.67 g/mol, XLogP of 2.37, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methyl-6-oxo-3-pyridinyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68513582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).