(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide

C33H43N3O5 — CID 22883322

IUPAC(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide
SMILESCC(C)(CC(=O)N[C@H](CCCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1)NC[C@H](O)CO
InChIInChI=1S/C33H43N3O5/c1-33(2,35-21-28(39)23-38)19-31(40)36-30(14-8-11-24-9-4-3-5-10-24)32(41)34-20-25-15-17-26(18-16-25)29-13-7-6-12-27(29)22-37/h3-7,9-10,12-13,15-18,28,30,35,37-39H,8,11,14,19-23H2,1-2H3,(H,34,41)(H,36,40)/t28-,30+/m0/s1
InChIKeyUGDMMIVJMIFFPK-MFMCTBQISA-N
MW561.72 g/mol
LogP3.08
Rot. Bonds16

About (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide

(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide (PubChem CID 22883322) has the molecular formula C33H43N3O5 and a molecular weight of 561.72 g/mol. Its IUPAC name is (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide.

Molecular Properties

Compound Name(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide
PubChem CID22883322
Molecular FormulaC33H43N3O5
Molecular Weight561.72 g/mol
Exact Mass561.32
IUPAC Name(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide
SMILESCC(C)(CC(=O)N[C@H](CCCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1)NC[C@H](O)CO
InChIInChI=1S/C33H43N3O5/c1-33(2,35-21-28(39)23-38)19-31(40)36-30(14-8-11-24-9-4-3-5-10-24)32(41)34-20-25-15-17-26(18-16-25)29-13-7-6-12-27(29)22-37/h3-7,9-10,12-13,15-18,28,30,35,37-39H,8,11,14,19-23H2,1-2H3,(H,34,41)(H,36,40)/t28-,30+/m0/s1
InChIKeyUGDMMIVJMIFFPK-MFMCTBQISA-N
XLogP3.08
TPSA130.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.72
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
CID 67848590
3-(2-hydroxypropylamino)-3-methyl-N-[1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methylamino]-1-oxo-4-phenylbutan-2-yl]butanamide
CID 19692752
N-[(2R)-3-[(2,6-difluorophenyl)methoxy]-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22883303
N-ethyl-2-[4-[[[2-[[3-(2-hydroxypropylamino)-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]methyl]phenyl]benzamide
CID 19692821
2-amino-N-[(2R)-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxo-3-phenylmethoxypropan-2-yl]-2-methylpropanamide
CID 67692676
3-[(2-methyl-4-phenylbutan-2-yl)amino]propane-1,2-diol
CID 12855751
N-benzyl-3,4-dihydroxybutanamide
CID 69242116
3-[2-[3-ethyl-4-[[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propyl]-methylsulfamoyl]phenyl]phenyl]propanoic acid
CID 67059082
tert-butyl N-[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 146265928
N-(2,3-dihydroxypropyl)-3-methyl-2-(4-phenylbutanoylamino)-3-sulfanylbutanamide
CID 121366514
(2S)-N-[(4-chlorophenyl)methyl]-3-hydroxy-2-[(2-phenylacetyl)amino]propanamide
CID 6667382
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide?
The IUPAC name of (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide (CID 22883322) is (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide.
What is the SMILES notation for (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide?
The canonical SMILES for (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide is CC(C)(CC(=O)N[C@H](CCCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1)NC[C@H](O)CO.
What is the InChIKey of (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide?
The InChIKey is UGDMMIVJMIFFPK-MFMCTBQISA-N. The full InChI is InChI=1S/C33H43N3O5/c1-33(2,35-21-28(39)23-38)19-31(40)36-30(14-8-11-24-9-4-3-5-10-24)32(41)34-20-25-15-17-26(18-16-25)29-13-7-6-12-27(29)22-37/h3-7,9-10,12-13,15-18,28,30,35,37-39H,8,11,14,19-23H2,1-2H3,(H,34,41)(H,36,40)/t28-,30+/m0/s1.
What are the key properties of (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide?
(2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide has a molecular weight of 561.72 g/mol, XLogP of 3.08, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-N-[[4-[2-(hydroxymethyl)phenyl]phenyl]methyl]-5-phenylpentanamide is sourced from PubChem (CID 22883322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).