N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide

C30H42N2O4 — CID 58533393

IUPACN-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(C)C)C(C)C
InChIInChI=1S/C30H42N2O4/c1-6-23-13-10-11-17-27(23)35-18-12-14-24-19-26(36-25-15-8-7-9-16-25)20-32(24)30(34)28(21(2)3)31-29(33)22(4)5/h7-11,13,15-17,21-22,24,26,28H,6,12,14,18-20H2,1-5H3,(H,31,33)/t24-,26+,28+/m1/s1
InChIKeyQXXLDZFBCPDXOT-XDIPAPSNSA-N
MW494.68 g/mol
LogP5.25
Rot. Bonds12

About N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide

N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide (PubChem CID 58533393) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
PubChem CID58533393
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC NameN-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide
SMILESCCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(C)C)C(C)C
InChIInChI=1S/C30H42N2O4/c1-6-23-13-10-11-17-27(23)35-18-12-14-24-19-26(36-25-15-8-7-9-16-25)20-32(24)30(34)28(21(2)3)31-29(33)22(4)5/h7-11,13,15-17,21-22,24,26,28H,6,12,14,18-20H2,1-5H3,(H,31,33)/t24-,26+,28+/m1/s1
InChIKeyQXXLDZFBCPDXOT-XDIPAPSNSA-N
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide (CID 58533393) is N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide is CCc1ccccc1OCCC[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)[C@@H](NC(=O)C(C)C)C(C)C.
What is the InChIKey of N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
The InChIKey is QXXLDZFBCPDXOT-XDIPAPSNSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-6-23-13-10-11-17-27(23)35-18-12-14-24-19-26(36-25-15-8-7-9-16-25)20-32(24)30(34)28(21(2)3)31-29(33)22(4)5/h7-11,13,15-17,21-22,24,26,28H,6,12,14,18-20H2,1-5H3,(H,31,33)/t24-,26+,28+/m1/s1.
What are the key properties of N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide?
N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide has a molecular weight of 494.68 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2R,4S)-2-[3-(2-ethylphenoxy)propyl]-4-phenoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylpropanamide is sourced from PubChem (CID 58533393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).