N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide

C24H34N2O5S — CID 21087085

IUPACN-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
SMILESCOc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)CCCCS(C)(=O)=O)c1
InChIInChI=1S/C24H34N2O5S/c1-31-21-12-8-11-20(15-21)17-25-18-23(27)22(16-19-9-4-3-5-10-19)26-24(28)13-6-7-14-32(2,29)30/h3-5,8-12,15,22-23,25,27H,6-7,13-14,16-18H2,1-2H3,(H,26,28)
InChIKeyDDDXMRRRIIOHMB-UHFFFAOYSA-N
MW462.61 g/mol
LogP2.09
Rot. Bonds14

About N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide

N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide (PubChem CID 21087085) has the molecular formula C24H34N2O5S and a molecular weight of 462.61 g/mol. Its IUPAC name is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
PubChem CID21087085
Molecular FormulaC24H34N2O5S
Molecular Weight462.61 g/mol
Exact Mass462.22
IUPAC NameN-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide
SMILESCOc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)CCCCS(C)(=O)=O)c1
InChIInChI=1S/C24H34N2O5S/c1-31-21-12-8-11-20(15-21)17-25-18-23(27)22(16-19-9-4-3-5-10-19)26-24(28)13-6-7-14-32(2,29)30/h3-5,8-12,15,22-23,25,27H,6-7,13-14,16-18H2,1-2H3,(H,26,28)
InChIKeyDDDXMRRRIIOHMB-UHFFFAOYSA-N
XLogP2.09
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.61
LogP ≤ 52.09
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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Related Compounds

N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-N',N'-dipropylpentanediamide;hydrochloride
CID 21085324
3-heptan-4-ylsulfanyl-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]propanamide
CID 68608672
3-(dipropylsulfamoyl)-N-[3-hydroxy-1-(4-hydroxyphenyl)-4-[(3-methoxyphenyl)methylamino]butan-2-yl]propanamide
CID 21085813
4-(benzenesulfonyl)-2-hydroxy-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide;hydrochloride
CID 68607779
2-[[amino(phenyl)methylidene]amino]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 68609883
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
2-(dipropylsulfamoyl)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]butanamide
CID 70153229
(2S)-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methyl-3-(3-methylbutylsulfonyl)propanamide
CID 173096990
methyl 5-[[(2R)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-5-oxopentanoate
CID 58759967
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-[2-(3-methoxyphenyl)-4-methylphenyl]acetamide
CID 139979453

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide?
The IUPAC name of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide (CID 21087085) is N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide.
What is the SMILES notation for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide?
The canonical SMILES for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide is COc1cccc(CNCC(O)C(Cc2ccccc2)NC(=O)CCCCS(C)(=O)=O)c1.
What is the InChIKey of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide?
The InChIKey is DDDXMRRRIIOHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O5S/c1-31-21-12-8-11-20(15-21)17-25-18-23(27)22(16-19-9-4-3-5-10-19)26-24(28)13-6-7-14-32(2,29)30/h3-5,8-12,15,22-23,25,27H,6-7,13-14,16-18H2,1-2H3,(H,26,28).
What are the key properties of N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide?
N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide has a molecular weight of 462.61 g/mol, XLogP of 2.09, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-5-methylsulfonylpentanamide is sourced from PubChem (CID 21087085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).