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

C35H50N2O6 — CID 71004109

IUPACbenzyl (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
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](Cc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C35H50N2O6/c1-7-24(2)25(3)31(41-5)22-32(38)37-20-14-19-30(37)33(42-6)26(4)34(39)36-29(21-27-15-10-8-11-16-27)35(40)43-23-28-17-12-9-13-18-28/h8-13,15-18,24-26,29-31,33H,7,14,19-23H2,1-6H3,(H,36,39)/t24-,25-,26+,29-,30-,31+,33+/m0/s1
InChIKeyVPYVFEJUEJNTOT-AYKQWNTPSA-N
MW594.79 g/mol
LogP5.19
Rot. Bonds16

About 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

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 (PubChem CID 71004109) has the molecular formula C35H50N2O6 and a molecular weight of 594.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID71004109
Molecular FormulaC35H50N2O6
Molecular Weight594.79 g/mol
Exact Mass594.37
IUPAC Namebenzyl (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
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](Cc1ccccc1)C(=O)OCc1ccccc1)OC
InChIInChI=1S/C35H50N2O6/c1-7-24(2)25(3)31(41-5)22-32(38)37-20-14-19-30(37)33(42-6)26(4)34(39)36-29(21-27-15-10-8-11-16-27)35(40)43-23-28-17-12-9-13-18-28/h8-13,15-18,24-26,29-31,33H,7,14,19-23H2,1-6H3,(H,36,39)/t24-,25-,26+,29-,30-,31+,33+/m0/s1
InChIKeyVPYVFEJUEJNTOT-AYKQWNTPSA-N
XLogP5.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.79
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130462393
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,5S)-4-[formyl(methyl)amino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 88968163
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-[[(2R,3R)-3-methoxy-2-methyl-3-[(2S)-1-propanoylpyrrolidin-2-yl]propanoyl]amino]-3-phenylpropanoate
CID 58069463
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174245038
3-[1-[4-(dimethylamino)-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-N-(1-phenylpropan-2-yl)propanamide
CID 155215709
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-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]-methylcarbamic acid
CID 137403525
methyl 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531633
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 59818973
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041
(2S)-2-[[(2R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl(4-methylpent-1-en-2-yl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 156544694

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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](Cc1ccccc1)C(=O)OCc1ccccc1)OC.
What is the InChIKey of 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?
The InChIKey is VPYVFEJUEJNTOT-AYKQWNTPSA-N. The full InChI is InChI=1S/C35H50N2O6/c1-7-24(2)25(3)31(41-5)22-32(38)37-20-14-19-30(37)33(42-6)26(4)34(39)36-29(21-27-15-10-8-11-16-27)35(40)43-23-28-17-12-9-13-18-28/h8-13,15-18,24-26,29-31,33H,7,14,19-23H2,1-6H3,(H,36,39)/t24-,25-,26+,29-,30-,31+,33+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 594.79 g/mol, XLogP of 5.19, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71004109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).