methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate

C35H50N4O11 — CID 71245362

IUPACmethyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1(Cc2ccccc2)CCCN1C(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C35H50N4O11/c1-21(48-23(3)40)27(37-33(46)50-34(5,6)7)30(43)38-18-12-16-26(38)29(42)39-19-13-17-35(39,20-25-14-10-9-11-15-25)32(45)36-28(31(44)47-8)22(2)49-24(4)41/h9-11,14-15,21-22,26-28H,12-13,16-20H2,1-8H3,(H,36,45)(H,37,46)/t21-,22-,26?,27+,28+,35?/m1/s1
InChIKeyIUKYSRLRMCAJCY-PBTSSQGGSA-N
MW702.80 g/mol
LogP2.04
Rot. Bonds12

About methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate

methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 71245362) has the molecular formula C35H50N4O11 and a molecular weight of 702.80 g/mol. Its IUPAC name is methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate
PubChem CID71245362
Molecular FormulaC35H50N4O11
Molecular Weight702.80 g/mol
Exact Mass702.35
IUPAC Namemethyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)C1(Cc2ccccc2)CCCN1C(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)=O)[C@@H](C)OC(C)=O
InChIInChI=1S/C35H50N4O11/c1-21(48-23(3)40)27(37-33(46)50-34(5,6)7)30(43)38-18-12-16-26(38)29(42)39-19-13-17-35(39,20-25-14-10-9-11-15-25)32(45)36-28(31(44)47-8)22(2)49-24(4)41/h9-11,14-15,21-22,26-28H,12-13,16-20H2,1-8H3,(H,36,45)(H,37,46)/t21-,22-,26?,27+,28+,35?/m1/s1
InChIKeyIUKYSRLRMCAJCY-PBTSSQGGSA-N
XLogP2.04
TPSA186.95 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.80
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate with MolForge

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Related Compounds

methyl (2S,3R)-3-acetyloxy-2-[[1-[(2S)-1-[3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carbonyl]amino]butanoate
CID 138628075
tert-butyl N-[(2S,3R)-1-[(2S)-2-[2-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamate
CID 139666822
N-(1-amino-3-hydroxy-1-oxobutan-2-yl)-1-[(2S)-1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carboxamide
CID 135309227
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 135309217
tert-butyl 2-[(3-acetyloxy-1-oxo-1-pyrrolidin-1-ylbutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 139327786
tert-butyl N-[1-[2-[2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-hydroxy-2-oxopentan-3-yl]carbamate
CID 123930463
[1-[(2S)-2-[(2S)-2-[(1-amino-3-hydroxy-1-oxobutan-2-yl)carbamoyl]-2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl] carbamate
CID 135309225
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
1-[(2S)-1-[(3R)-2-amino-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]-N-[(3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 138627925
benzyl (2S)-1-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 13389836
tert-butyl 2-[(3-hydroxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 123620552
[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
CID 118934174

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate (CID 71245362) is methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate is COC(=O)[C@@H](NC(=O)C1(Cc2ccccc2)CCCN1C(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC(C)=O)[C@@H](C)OC(C)=O.
What is the InChIKey of methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is IUKYSRLRMCAJCY-PBTSSQGGSA-N. The full InChI is InChI=1S/C35H50N4O11/c1-21(48-23(3)40)27(37-33(46)50-34(5,6)7)30(43)38-18-12-16-26(38)29(42)39-19-13-17-35(39,20-25-14-10-9-11-15-25)32(45)36-28(31(44)47-8)22(2)49-24(4)41/h9-11,14-15,21-22,26-28H,12-13,16-20H2,1-8H3,(H,36,45)(H,37,46)/t21-,22-,26?,27+,28+,35?/m1/s1.
What are the key properties of methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate?
methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 702.80 g/mol, XLogP of 2.04, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-acetyloxy-2-[[1-[1-[(2S,3R)-3-acetyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]-2-benzylpyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 71245362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).