(2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid

C38H50FN3O9 — CID 58726115

IUPAC(2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@](C)(CC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C38H50FN3O9/c1-6-38(5,35(48)40-29(23-25-14-12-17-27(39)22-25)32(44)42-20-13-19-30(42)33(45)46)24-31(43)28(41-36(49)51-37(2,3)4)18-10-11-21-50-34(47)26-15-8-7-9-16-26/h7-9,12,14-17,22,28-30H,6,10-11,13,18-21,23-24H2,1-5H3,(H,40,48)(H,41,49)(H,45,46)/t28-,29-,30+,38+/m0/s1
InChIKeyJJVAVOJKGIYOIT-VLGWTIBNSA-N
MW711.83 g/mol
LogP5.22
Rot. Bonds17

About (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 58726115) has the molecular formula C38H50FN3O9 and a molecular weight of 711.83 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID58726115
Molecular FormulaC38H50FN3O9
Molecular Weight711.83 g/mol
Exact Mass711.35
IUPAC Name(2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC[C@](C)(CC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@H]1C(=O)O
InChIInChI=1S/C38H50FN3O9/c1-6-38(5,35(48)40-29(23-25-14-12-17-27(39)22-25)32(44)42-20-13-19-30(42)33(45)46)24-31(43)28(41-36(49)51-37(2,3)4)18-10-11-21-50-34(47)26-15-8-7-9-16-26/h7-9,12,14-17,22,28-30H,6,10-11,13,18-21,23-24H2,1-5H3,(H,40,48)(H,41,49)(H,45,46)/t28-,29-,30+,38+/m0/s1
InChIKeyJJVAVOJKGIYOIT-VLGWTIBNSA-N
XLogP5.22
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.83
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-naphthalen-2-ylpropanoyl]pyrrolidine-2-carboxylic acid
CID 58726138
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 58726454
(2R)-1-[(2S)-2-[[2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 58726206
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 58726449
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 58726698
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 58726265
(2R)-1-[2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 58726680
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(3,4-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 162087735
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-6-benzoyloxyhexanoyl]amino]-2-methylbutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159792563
benzyl (2R)-1-[2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-pyridin-2-ylpropanoyl]pyrrolidine-2-carboxylate
CID 58726313
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-cyclohexylpropanoyl]pyrrolidine-2-carboxylate
CID 58726277
benzyl (2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-benzoyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-methylbutanoyl]amino]-3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)phenyl]propanoyl]pyrrolidine-2-carboxylate
CID 58726721

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 58726115) is (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid is CC[C@](C)(CC(=O)[C@H](CCCCOC(=O)c1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N1CCC[C@@H]1C(=O)O.
What is the InChIKey of (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JJVAVOJKGIYOIT-VLGWTIBNSA-N. The full InChI is InChI=1S/C38H50FN3O9/c1-6-38(5,35(48)40-29(23-25-14-12-17-27(39)22-25)32(44)42-20-13-19-30(42)33(45)46)24-31(43)28(41-36(49)51-37(2,3)4)18-10-11-21-50-34(47)26-15-8-7-9-16-26/h7-9,12,14-17,22,28-30H,6,10-11,13,18-21,23-24H2,1-5H3,(H,40,48)(H,41,49)(H,45,46)/t28-,29-,30+,38+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 711.83 g/mol, XLogP of 5.22, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[[(2R,5S)-9-benzoyloxy-2-ethyl-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxononanoyl]amino]-3-(3-fluorophenyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58726115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).