(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide

C33H53N3O6 — CID 89181371

IUPAC(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
SMILESCC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)C(C)c1ccccc1)OC
InChIInChI=1S/C33H53N3O6/c1-8-22(2)23(3)28(40-6)21-29(37)35-18-14-17-27(35)31(41-7)25(5)32(38)34-30(24(4)26-15-10-9-11-16-26)33(39)36-19-12-13-20-42-36/h9-11,15-16,22-25,27-28,30-31H,8,12-14,17-21H2,1-7H3,(H,34,38)/t22-,23-,24?,25+,27-,28+,30-,31+/m0/s1
InChIKeyZHWXXUOFMSLEHU-PHOKBZSGSA-N
MW587.80 g/mol
LogP4.56
Rot. Bonds14

About (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide

(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide (PubChem CID 89181371) has the molecular formula C33H53N3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide.

Molecular Properties

Compound Name(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
PubChem CID89181371
Molecular FormulaC33H53N3O6
Molecular Weight587.80 g/mol
Exact Mass587.39
IUPAC Name(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
SMILESCC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)C(C)c1ccccc1)OC
InChIInChI=1S/C33H53N3O6/c1-8-22(2)23(3)28(40-6)21-29(37)35-18-14-17-27(35)31(41-7)25(5)32(38)34-30(24(4)26-15-10-9-11-16-26)33(39)36-19-12-13-20-42-36/h9-11,15-16,22-25,27-28,30-31H,8,12-14,17-21H2,1-7H3,(H,34,38)/t22-,23-,24?,25+,27-,28+,30-,31+/m0/s1
InChIKeyZHWXXUOFMSLEHU-PHOKBZSGSA-N
XLogP4.56
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide 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

(2R,3R)-3-methoxy-3-[(2S)-1-[(3S,5S)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide
CID 89181466
benzyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71004109
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[[(2S)-1-[[(2S)-2-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(2S,3S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 89428439
(2R,3R)-3-[(2S)-1-[(3R,9S)-4-[(2S)-butan-2-yl]-9-[[(2S,3R)-2-(dimethylamino)-3-hydroxybutanoyl]amino]-3-methoxy-7,10-dimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]propanamide
CID 160829530
methyl 2-[[3-methoxy-3-[1-[(5S)-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylbutanoate
CID 137446036
4-[[1-[[1-[[3-methoxy-1-[(2S)-2-[1-methoxy-2-methyl-3-[[1-(oxazinan-2-yl)-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]butanoic acid
CID 138691709
(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-4,5-dimethylheptan-1-one
CID 157129833
(2S)-N-[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(oxazinan-2-yl)-1-oxopropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 86678408
(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-[[(1S,2R)-1-(oxazinane-2-carbonyl)-2-phenylcyclopropyl]amino]-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 86678353
(2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]amino]-N,3-dimethylbutanamide
CID 140608095
2-acetamido-N-[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 176965825
[1-[[1-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-(3-phenylbutan-2-ylamino)propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]azanide;tungsten
CID 155711055

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?
The IUPAC name of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide (CID 89181371) is (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide.
What is the SMILES notation for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?
The canonical SMILES for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide is CC[C@H](C)[C@H](C)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C(=O)N1CCCCO1)C(C)c1ccccc1)OC.
What is the InChIKey of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?
The InChIKey is ZHWXXUOFMSLEHU-PHOKBZSGSA-N. The full InChI is InChI=1S/C33H53N3O6/c1-8-22(2)23(3)28(40-6)21-29(37)35-18-14-17-27(35)31(41-7)25(5)32(38)34-30(24(4)26-15-10-9-11-16-26)33(39)36-19-12-13-20-42-36/h9-11,15-16,22-25,27-28,30-31H,8,12-14,17-21H2,1-7H3,(H,34,38)/t22-,23-,24?,25+,27-,28+,30-,31+/m0/s1.
What are the key properties of (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide?
(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide has a molecular weight of 587.80 g/mol, XLogP of 4.56, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-4,5-dimethylheptanoyl]pyrrolidin-2-yl]-2-methyl-N-[(2S)-1-(oxazinan-2-yl)-1-oxo-3-phenylbutan-2-yl]propanamide is sourced from PubChem (CID 89181371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).