N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide

C29H46N2O5 — CID 59531199

IUPACN-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
SMILESCCCCOc1ccc([C@@H](O)[C@@H](CN2CC[C@H](O)C2)NC(=O)CCCCC(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H46N2O5/c1-2-3-19-36-25-15-13-23(14-16-25)29(35)26(21-31-18-17-24(32)20-31)30-28(34)12-8-7-11-27(33)22-9-5-4-6-10-22/h13-16,22,24,26,29,32,35H,2-12,17-21H2,1H3,(H,30,34)/t24-,26+,29+/m0/s1
InChIKeyRDGNWASEMUAHOP-IHTKTJBKSA-N
MW502.70 g/mol
LogP4.16
Rot. Bonds15

About N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide

N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide (PubChem CID 59531199) has the molecular formula C29H46N2O5 and a molecular weight of 502.70 g/mol. Its IUPAC name is N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
PubChem CID59531199
Molecular FormulaC29H46N2O5
Molecular Weight502.70 g/mol
Exact Mass502.34
IUPAC NameN-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
SMILESCCCCOc1ccc([C@@H](O)[C@@H](CN2CC[C@H](O)C2)NC(=O)CCCCC(=O)C2CCCCC2)cc1
InChIInChI=1S/C29H46N2O5/c1-2-3-19-36-25-15-13-23(14-16-25)29(35)26(21-31-18-17-24(32)20-31)30-28(34)12-8-7-11-27(33)22-9-5-4-6-10-22/h13-16,22,24,26,29,32,35H,2-12,17-21H2,1H3,(H,30,34)/t24-,26+,29+/m0/s1
InChIKeyRDGNWASEMUAHOP-IHTKTJBKSA-N
XLogP4.16
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.70
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide?
The IUPAC name of N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide (CID 59531199) is N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide.
What is the SMILES notation for N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide?
The canonical SMILES for N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide is CCCCOc1ccc([C@@H](O)[C@@H](CN2CC[C@H](O)C2)NC(=O)CCCCC(=O)C2CCCCC2)cc1.
What is the InChIKey of N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide?
The InChIKey is RDGNWASEMUAHOP-IHTKTJBKSA-N. The full InChI is InChI=1S/C29H46N2O5/c1-2-3-19-36-25-15-13-23(14-16-25)29(35)26(21-31-18-17-24(32)20-31)30-28(34)12-8-7-11-27(33)22-9-5-4-6-10-22/h13-16,22,24,26,29,32,35H,2-12,17-21H2,1H3,(H,30,34)/t24-,26+,29+/m0/s1.
What are the key properties of N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide?
N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide has a molecular weight of 502.70 g/mol, XLogP of 4.16, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide is sourced from PubChem (CID 59531199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).