[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid

C39H43FN6O6 — CID 66697463

IUPAC[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3c2F)cc1
InChIInChI=1S/C39H43FN6O6/c1-23(47)44-20-8-12-30(44)35(48)41-26-16-14-24(15-17-26)33-32(40)28-22-27(18-19-29(28)43-33)42-36(49)31-13-9-21-45(31)37(50)34(25-10-6-5-7-11-25)46(38(51)52)39(2,3)4/h5-7,10-11,14-19,22,30-31,34,43H,8-9,12-13,20-21H2,1-4H3,(H,41,48)(H,42,49)(H,51,52)/t30-,31-,34-/m0/s1
InChIKeyWGQNXGIHZCMJBI-JHFJJOSTSA-N
MW710.81 g/mol
LogP6.37
Rot. Bonds8

About [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid

[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid (PubChem CID 66697463) has the molecular formula C39H43FN6O6 and a molecular weight of 710.81 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid
PubChem CID66697463
Molecular FormulaC39H43FN6O6
Molecular Weight710.81 g/mol
Exact Mass710.32
IUPAC Name[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid
SMILESCC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3c2F)cc1
InChIInChI=1S/C39H43FN6O6/c1-23(47)44-20-8-12-30(44)35(48)41-26-16-14-24(15-17-26)33-32(40)28-22-27(18-19-29(28)43-33)42-36(49)31-13-9-21-45(31)37(50)34(25-10-6-5-7-11-25)46(38(51)52)39(2,3)4/h5-7,10-11,14-19,22,30-31,34,43H,8-9,12-13,20-21H2,1-4H3,(H,41,48)(H,42,49)(H,51,52)/t30-,31-,34-/m0/s1
InChIKeyWGQNXGIHZCMJBI-JHFJJOSTSA-N
XLogP6.37
TPSA155.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.81
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid?
The IUPAC name of [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid (CID 66697463) is [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid is CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2[nH]c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@H](c4ccccc4)N(C(=O)O)C(C)(C)C)cc3c2F)cc1.
What is the InChIKey of [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid?
The InChIKey is WGQNXGIHZCMJBI-JHFJJOSTSA-N. The full InChI is InChI=1S/C39H43FN6O6/c1-23(47)44-20-8-12-30(44)35(48)41-26-16-14-24(15-17-26)33-32(40)28-22-27(18-19-29(28)43-33)42-36(49)31-13-9-21-45(31)37(50)34(25-10-6-5-7-11-25)46(38(51)52)39(2,3)4/h5-7,10-11,14-19,22,30-31,34,43H,8-9,12-13,20-21H2,1-4H3,(H,41,48)(H,42,49)(H,51,52)/t30-,31-,34-/m0/s1.
What are the key properties of [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid?
[(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid has a molecular weight of 710.81 g/mol, XLogP of 6.37, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S)-2-[[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]-3-fluoro-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-tert-butylcarbamic acid is sourced from PubChem (CID 66697463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).