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

C29H39N3O8 — CID 67384859

IUPAC(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2cc[nH]c(=O)c2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C29H39N3O8/c1-38-11-3-4-20-14-21(16-24(15-20)40-13-12-39-2)18-32(23-5-6-23)27(34)25-19-31(28(35)36)10-8-29(25,37)22-7-9-30-26(33)17-22/h7,9,14-17,23,25,37H,3-6,8,10-13,18-19H2,1-2H3,(H,30,33)(H,35,36)/t25-,29+/m1/s1
InChIKeyQAWGXHCVDRMUSS-IRPSRAIASA-N
MW557.64 g/mol
LogP2.36
Rot. Bonds13

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

(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid (PubChem CID 67384859) has the molecular formula C29H39N3O8 and a molecular weight of 557.64 g/mol. Its IUPAC name is (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
PubChem CID67384859
Molecular FormulaC29H39N3O8
Molecular Weight557.64 g/mol
Exact Mass557.27
IUPAC Name(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2cc[nH]c(=O)c2)C2CC2)cc(OCCOC)c1
InChIInChI=1S/C29H39N3O8/c1-38-11-3-4-20-14-21(16-24(15-20)40-13-12-39-2)18-32(23-5-6-23)27(34)25-19-31(28(35)36)10-8-29(25,37)22-7-9-30-26(33)17-22/h7,9,14-17,23,25,37H,3-6,8,10-13,18-19H2,1-2H3,(H,30,33)(H,35,36)/t25-,29+/m1/s1
InChIKeyQAWGXHCVDRMUSS-IRPSRAIASA-N
XLogP2.36
TPSA141.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid (CID 67384859) is (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)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-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid is COCCCc1cc(CN(C(=O)[C@H]2CN(C(=O)O)CC[C@]2(O)c2cc[nH]c(=O)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-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
The InChIKey is QAWGXHCVDRMUSS-IRPSRAIASA-N. The full InChI is InChI=1S/C29H39N3O8/c1-38-11-3-4-20-14-21(16-24(15-20)40-13-12-39-2)18-32(23-5-6-23)27(34)25-19-31(28(35)36)10-8-29(25,37)22-7-9-30-26(33)17-22/h7,9,14-17,23,25,37H,3-6,8,10-13,18-19H2,1-2H3,(H,30,33)(H,35,36)/t25-,29+/m1/s1.
What are the key properties of (3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid?
(3S,4R)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-hydroxy-4-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid has a molecular weight of 557.64 g/mol, XLogP of 2.36, 13 rotatable bonds, 3 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-(2-oxo-1H-pyridin-4-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67384859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).