tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

C36H38FN5O5 — CID 66833386

IUPACtert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(N4CCCC4=O)cc3)c(F)c2c1)c1ccccc1
InChIInChI=1S/C36H38FN5O5/c1-36(2,3)42(35(46)47)32(23-9-5-4-6-10-23)34(45)41-20-7-11-28(41)33(44)38-24-15-18-27-26(21-24)30(37)31(39-27)22-13-16-25(17-14-22)40-19-8-12-29(40)43/h4-6,9-10,13-18,21,28,32,39H,7-8,11-12,19-20H2,1-3H3,(H,38,44)(H,46,47)/t28-,32+/m0/s1
InChIKeyRDTVNAZDPZKTIH-GMCHKSTQSA-N
MW639.73 g/mol
LogP6.55
Rot. Bonds7

About tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid

tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (PubChem CID 66833386) has the molecular formula C36H38FN5O5 and a molecular weight of 639.73 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
PubChem CID66833386
Molecular FormulaC36H38FN5O5
Molecular Weight639.73 g/mol
Exact Mass639.29
IUPAC Nametert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(N4CCCC4=O)cc3)c(F)c2c1)c1ccccc1
InChIInChI=1S/C36H38FN5O5/c1-36(2,3)42(35(46)47)32(23-9-5-4-6-10-23)34(45)41-20-7-11-28(41)33(44)38-24-15-18-27-26(21-24)30(37)31(39-27)22-13-16-25(17-14-22)40-19-8-12-29(40)43/h4-6,9-10,13-18,21,28,32,39H,7-8,11-12,19-20H2,1-3H3,(H,38,44)(H,46,47)/t28-,32+/m0/s1
InChIKeyRDTVNAZDPZKTIH-GMCHKSTQSA-N
XLogP6.55
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.73
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid (CID 66833386) is tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(N4CCCC4=O)cc3)c(F)c2c1)c1ccccc1.
What is the InChIKey of tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
The InChIKey is RDTVNAZDPZKTIH-GMCHKSTQSA-N. The full InChI is InChI=1S/C36H38FN5O5/c1-36(2,3)42(35(46)47)32(23-9-5-4-6-10-23)34(45)41-20-7-11-28(41)33(44)38-24-15-18-27-26(21-24)30(37)31(39-27)22-13-16-25(17-14-22)40-19-8-12-29(40)43/h4-6,9-10,13-18,21,28,32,39H,7-8,11-12,19-20H2,1-3H3,(H,38,44)(H,46,47)/t28-,32+/m0/s1.
What are the key properties of tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid?
tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid has a molecular weight of 639.73 g/mol, XLogP of 6.55, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-2-[(2S)-2-[[3-fluoro-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid is sourced from PubChem (CID 66833386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).