N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide

C29H42N2O5 — CID 70273973

IUPACN-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCCCCCCOc1ccc(C[C@@H](CN2CC[C@H](O)C2)NC(=O)CCOc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H42N2O5/c1-3-4-5-6-18-35-27-9-7-23(8-10-27)20-24(21-31-17-15-25(32)22-31)30-29(33)16-19-36-28-13-11-26(34-2)12-14-28/h7-14,24-25,32H,3-6,15-22H2,1-2H3,(H,30,33)/t24-,25-/m0/s1
InChIKeyFDLPAMPBNSGKPN-DQEYMECFSA-N
MW498.66 g/mol
LogP4.22
Rot. Bonds16

About N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide

N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide (PubChem CID 70273973) has the molecular formula C29H42N2O5 and a molecular weight of 498.66 g/mol. Its IUPAC name is N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
PubChem CID70273973
Molecular FormulaC29H42N2O5
Molecular Weight498.66 g/mol
Exact Mass498.31
IUPAC NameN-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide
SMILESCCCCCCOc1ccc(C[C@@H](CN2CC[C@H](O)C2)NC(=O)CCOc2ccc(OC)cc2)cc1
InChIInChI=1S/C29H42N2O5/c1-3-4-5-6-18-35-27-9-7-23(8-10-27)20-24(21-31-17-15-25(32)22-31)30-29(33)16-19-36-28-13-11-26(34-2)12-14-28/h7-14,24-25,32H,3-6,15-22H2,1-2H3,(H,30,33)/t24-,25-/m0/s1
InChIKeyFDLPAMPBNSGKPN-DQEYMECFSA-N
XLogP4.22
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.66
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-(4-fluorobutoxy)phenyl]-3-(3-hydroxypyrrolidin-1-yl)propan-2-yl]-5-[4-(2-methoxyethoxy)phenyl]-5-oxopentanamide
CID 90825401
(3S)-1-[3-(4-hexoxyphenyl)propyl]pyrrolidin-3-ol;4-(4-methoxyphenoxy)butanamide
CID 143934692
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 70919237
N-[5-(4-butoxyphenyl)-1-pyrrolidin-1-ylpentan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 130369429
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-morpholin-4-ylpropan-2-yl]-3-(4-methoxyphenoxy)propanamide
CID 135225445
N-[1-(4-butoxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-6-(4-methoxyphenyl)-6-oxohexanamide
CID 91541241
N-[(1R,2R)-1-(4-butoxyphenyl)-1-hydroxy-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-6-cyclohexyl-6-oxohexanamide
CID 59531199
(3S)-1-[(3S)-3-(4-hexoxyphenyl)-3-hydroxypropyl]pyrrolidin-3-ol
CID 70247484
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylpiperidin-1-yl)propan-2-yl]-3-(4-hydroxyphenoxy)propanamide
CID 143969654
N-[2-(4-butoxyphenyl)-1-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-7-ethyl-6-oxododecanamide
CID 143934700
2-[3-(4-methoxyphenoxy)propanoylamino]pentanoic acid
CID 43630645
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The IUPAC name of N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide (CID 70273973) is N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide.
What is the SMILES notation for N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The canonical SMILES for N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide is CCCCCCOc1ccc(C[C@@H](CN2CC[C@H](O)C2)NC(=O)CCOc2ccc(OC)cc2)cc1.
What is the InChIKey of N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
The InChIKey is FDLPAMPBNSGKPN-DQEYMECFSA-N. The full InChI is InChI=1S/C29H42N2O5/c1-3-4-5-6-18-35-27-9-7-23(8-10-27)20-24(21-31-17-15-25(32)22-31)30-29(33)16-19-36-28-13-11-26(34-2)12-14-28/h7-14,24-25,32H,3-6,15-22H2,1-2H3,(H,30,33)/t24-,25-/m0/s1.
What are the key properties of N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide?
N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide has a molecular weight of 498.66 g/mol, XLogP of 4.22, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-hexoxyphenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propan-2-yl]-3-(4-methoxyphenoxy)propanamide is sourced from PubChem (CID 70273973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).