(3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid

C34H49N3O8 — CID 68511694

IUPAC(3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid
SMILESCCCCOc1cc([C@@]2(OC)CCN(C(=O)O)C[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)ccn1
InChIInChI=1S/C34H49N3O8/c1-5-6-16-45-31-22-27(11-13-35-31)34(43-4)12-14-36(33(39)40)24-30(34)32(38)37(28-9-10-28)23-26-19-25(8-7-15-41-2)20-29(21-26)44-18-17-42-3/h11,13,19-22,28,30H,5-10,12,14-18,23-24H2,1-4H3,(H,39,40)/t30-,34+/m1/s1
InChIKeyGXYUJKGNIQFQIV-HKFHRXRESA-N
MW627.78 g/mol
LogP4.90
Rot. Bonds18

About (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid

(3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid (PubChem CID 68511694) has the molecular formula C34H49N3O8 and a molecular weight of 627.78 g/mol. Its IUPAC name is (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid
PubChem CID68511694
Molecular FormulaC34H49N3O8
Molecular Weight627.78 g/mol
Exact Mass627.35
IUPAC Name(3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid
SMILESCCCCOc1cc([C@@]2(OC)CCN(C(=O)O)C[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)ccn1
InChIInChI=1S/C34H49N3O8/c1-5-6-16-45-31-22-27(11-13-35-31)34(43-4)12-14-36(33(39)40)24-30(34)32(38)37(28-9-10-28)23-26-19-25(8-7-15-41-2)20-29(21-26)44-18-17-42-3/h11,13,19-22,28,30H,5-10,12,14-18,23-24H2,1-4H3,(H,39,40)/t30-,34+/m1/s1
InChIKeyGXYUJKGNIQFQIV-HKFHRXRESA-N
XLogP4.90
TPSA119.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.78
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid (CID 68511694) is (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid is CCCCOc1cc([C@@]2(OC)CCN(C(=O)O)C[C@@H]2C(=O)N(Cc2cc(CCCOC)cc(OCCOC)c2)C2CC2)ccn1.
What is the InChIKey of (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid?
The InChIKey is GXYUJKGNIQFQIV-HKFHRXRESA-N. The full InChI is InChI=1S/C34H49N3O8/c1-5-6-16-45-31-22-27(11-13-35-31)34(43-4)12-14-36(33(39)40)24-30(34)32(38)37(28-9-10-28)23-26-19-25(8-7-15-41-2)20-29(21-26)44-18-17-42-3/h11,13,19-22,28,30H,5-10,12,14-18,23-24H2,1-4H3,(H,39,40)/t30-,34+/m1/s1.
What are the key properties of (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid?
(3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid has a molecular weight of 627.78 g/mol, XLogP of 4.90, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-butoxy-4-pyridinyl)-3-[cyclopropyl-[[3-(2-methoxyethoxy)-5-(3-methoxypropyl)phenyl]methyl]carbamoyl]-4-methoxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68511694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).