(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid

C39H38FN3O8 — CID 70415080

IUPAC(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CC(Oc2ccc(F)cc2)C[C@H]1C(=O)O)N(CC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H38FN3O8/c1-26(37(46)43-23-32(22-34(43)38(47)48)51-31-19-17-30(40)18-20-31)42(39(49)50-25-28-13-7-3-8-14-28)24-35(44)33(21-27-11-5-2-6-12-27)41-36(45)29-15-9-4-10-16-29/h2-20,26,32-34H,21-25H2,1H3,(H,41,45)(H,47,48)/t26-,32?,33?,34-/m0/s1
InChIKeyVJZDOMFGDSXIFI-PVMLMYJZSA-N
MW695.74 g/mol
LogP4.90
Rot. Bonds14

About (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 70415080) has the molecular formula C39H38FN3O8 and a molecular weight of 695.74 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid
PubChem CID70415080
Molecular FormulaC39H38FN3O8
Molecular Weight695.74 g/mol
Exact Mass695.26
IUPAC Name(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CC(Oc2ccc(F)cc2)C[C@H]1C(=O)O)N(CC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C39H38FN3O8/c1-26(37(46)43-23-32(22-34(43)38(47)48)51-31-19-17-30(40)18-20-31)42(39(49)50-25-28-13-7-3-8-14-28)24-35(44)33(21-27-11-5-2-6-12-27)41-36(45)29-15-9-4-10-16-29/h2-20,26,32-34H,21-25H2,1H3,(H,41,45)(H,47,48)/t26-,32?,33?,34-/m0/s1
InChIKeyVJZDOMFGDSXIFI-PVMLMYJZSA-N
XLogP4.90
TPSA142.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.74
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid (CID 70415080) is (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CC(Oc2ccc(F)cc2)C[C@H]1C(=O)O)N(CC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is VJZDOMFGDSXIFI-PVMLMYJZSA-N. The full InChI is InChI=1S/C39H38FN3O8/c1-26(37(46)43-23-32(22-34(43)38(47)48)51-31-19-17-30(40)18-20-31)42(39(49)50-25-28-13-7-3-8-14-28)24-35(44)33(21-27-11-5-2-6-12-27)41-36(45)29-15-9-4-10-16-29/h2-20,26,32-34H,21-25H2,1H3,(H,41,45)(H,47,48)/t26-,32?,33?,34-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 695.74 g/mol, XLogP of 4.90, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(3-benzamido-2-oxo-4-phenylbutyl)-phenylmethoxycarbonylamino]propanoyl]-4-(4-fluorophenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70415080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).