N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide

C41H56N4O8 — CID 123337568

IUPACN-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1C(O)C(O)C(CO)N1CCC(c1ccccc1)c1cccc(OC2C(O)C(CNC(C)=O)N(CCCCc3ccccc3)C2CO)c1
InChIInChI=1S/C41H56N4O8/c1-27(48)42-23-34-38(50)39(51)36(25-46)45(34)21-19-33(30-15-7-4-8-16-30)31-17-11-18-32(22-31)53-41-37(26-47)44(35(40(41)52)24-43-28(2)49)20-10-9-14-29-12-5-3-6-13-29/h3-8,11-13,15-18,22,33-41,46-47,50-52H,9-10,14,19-21,23-26H2,1-2H3,(H,42,48)(H,43,49)
InChIKeyKTLWTJVPWHGTHP-UHFFFAOYSA-N
MW732.92 g/mol
LogP1.42
Rot. Bonds18

About N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide

N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 123337568) has the molecular formula C41H56N4O8 and a molecular weight of 732.92 g/mol. Its IUPAC name is N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID123337568
Molecular FormulaC41H56N4O8
Molecular Weight732.92 g/mol
Exact Mass732.41
IUPAC NameN-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NCC1C(O)C(O)C(CO)N1CCC(c1ccccc1)c1cccc(OC2C(O)C(CNC(C)=O)N(CCCCc3ccccc3)C2CO)c1
InChIInChI=1S/C41H56N4O8/c1-27(48)42-23-34-38(50)39(51)36(25-46)45(34)21-19-33(30-15-7-4-8-16-30)31-17-11-18-32(22-31)53-41-37(26-47)44(35(40(41)52)24-43-28(2)49)20-10-9-14-29-12-5-3-6-13-29/h3-8,11-13,15-18,22,33-41,46-47,50-52H,9-10,14,19-21,23-26H2,1-2H3,(H,42,48)(H,43,49)
InChIKeyKTLWTJVPWHGTHP-UHFFFAOYSA-N
XLogP1.42
TPSA175.06 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.92
LogP ≤ 51.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide with MolForge

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Related Compounds

N-[[(2R,3S,4R,5R)-1-benzyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 118404468
N-[[(2R,3R,4S,5R)-1-benzyl-4-fluoro-3-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
CID 90059668
2-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-[3-(4-phenylphenyl)propyl]pyrrolidin-2-yl]-N-ethylacetamide
CID 73388626
4-[3-(1-methylazetidin-3-yl)oxyphenyl]butanoic acid
CID 117376219
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)-1-(3-phenylpropyl)pyrrolidin-2-yl]-N-methylacetamide
CID 144581159
2-[(2S,5R)-5-(acetamidomethyl)-1-methylpyrrolidin-2-yl]-N-(3-phenylpropyl)acetamide
CID 166615612
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
N-[1-(3,3-diphenylpropyl)piperidin-4-yl]-2-(3-methoxyphenyl)acetamide
CID 25205437
1-(3-cyclopropyloxyphenyl)-3-phenylpropan-1-amine
CID 114521595
N-[6-[2,3-dihydroxy-4,5,6-tris(phenylmethoxy)cyclohexyl]oxyhexyl]acetamide
CID 18970877
N-[(2S)-2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-phenylbutanamide
CID 51947652

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (CID 123337568) is N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is CC(=O)NCC1C(O)C(O)C(CO)N1CCC(c1ccccc1)c1cccc(OC2C(O)C(CNC(C)=O)N(CCCCc3ccccc3)C2CO)c1.
What is the InChIKey of N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is KTLWTJVPWHGTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N4O8/c1-27(48)42-23-34-38(50)39(51)36(25-46)45(34)21-19-33(30-15-7-4-8-16-30)31-17-11-18-32(22-31)53-41-37(26-47)44(35(40(41)52)24-43-28(2)49)20-10-9-14-29-12-5-3-6-13-29/h3-8,11-13,15-18,22,33-41,46-47,50-52H,9-10,14,19-21,23-26H2,1-2H3,(H,42,48)(H,43,49).
What are the key properties of N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 732.92 g/mol, XLogP of 1.42, 18 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-[3-[5-(acetamidomethyl)-4-hydroxy-2-(hydroxymethyl)-1-(4-phenylbutyl)pyrrolidin-3-yl]oxyphenyl]-3-phenylpropyl]-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 123337568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).