tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate

C39H46FN5O5 — CID 91406609

IUPACtert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(C(=O)N1CCCC1C(=O)NC1=CCC2N=C(Cc3ccc(N4CCCC4=O)cc3)C(F)C2=C1)c1ccccc1
InChIInChI=1S/C39H46FN5O5/c1-39(2,3)50-38(49)41-20-19-29(26-9-5-4-6-10-26)37(48)45-22-7-11-33(45)36(47)42-27-15-18-31-30(24-27)35(40)32(43-31)23-25-13-16-28(17-14-25)44-21-8-12-34(44)46/h4-6,9-10,13-17,24,29,31,33,35H,7-8,11-12,18-23H2,1-3H3,(H,41,49)(H,42,47)
InChIKeyGIDKASYVKMCRFY-UHFFFAOYSA-N
MW683.83 g/mol
LogP5.54
Rot. Bonds10

About tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate

tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate (PubChem CID 91406609) has the molecular formula C39H46FN5O5 and a molecular weight of 683.83 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate
PubChem CID91406609
Molecular FormulaC39H46FN5O5
Molecular Weight683.83 g/mol
Exact Mass683.35
IUPAC Nametert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(C(=O)N1CCCC1C(=O)NC1=CCC2N=C(Cc3ccc(N4CCCC4=O)cc3)C(F)C2=C1)c1ccccc1
InChIInChI=1S/C39H46FN5O5/c1-39(2,3)50-38(49)41-20-19-29(26-9-5-4-6-10-26)37(48)45-22-7-11-33(45)36(47)42-27-15-18-31-30(24-27)35(40)32(43-31)23-25-13-16-28(17-14-25)44-21-8-12-34(44)46/h4-6,9-10,13-17,24,29,31,33,35H,7-8,11-12,18-23H2,1-3H3,(H,41,49)(H,42,47)
InChIKeyGIDKASYVKMCRFY-UHFFFAOYSA-N
XLogP5.54
TPSA120.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.83
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S)-2-[[4-[[4-fluoro-N-[[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]methyl]anilino]methyl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49763378
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 49846180
methyl N-[(1S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49846265
methyl N-[(1S)-1-[(2S)-2-[[4-[(2S,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49846333
methyl N-[(1S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49846478
methyl N-[(1S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59616632
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-methylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616793
methyl N-[(2S,3R)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3R)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 59616838
methyl N-[(1S)-1-[(2S)-2-[[4-[(2R,5R)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59616999
methyl N-[(2S,3S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-fluorophenyl)-5-[4-[[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 59617105
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59617127
tert-butyl N-[(1R)-2-[(2S)-2-[[4-[2-[4-[[(2S)-1-[(2R)-2-(tert-butoxycarbonylamino)-2-phenyl-acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 70896726

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate (CID 91406609) is tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate is CC(C)(C)OC(=O)NCCC(C(=O)N1CCCC1C(=O)NC1=CCC2N=C(Cc3ccc(N4CCCC4=O)cc3)C(F)C2=C1)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate?
The InChIKey is GIDKASYVKMCRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46FN5O5/c1-39(2,3)50-38(49)41-20-19-29(26-9-5-4-6-10-26)37(48)45-22-7-11-33(45)36(47)42-27-15-18-31-30(24-27)35(40)32(43-31)23-25-13-16-28(17-14-25)44-21-8-12-34(44)46/h4-6,9-10,13-17,24,29,31,33,35H,7-8,11-12,18-23H2,1-3H3,(H,41,49)(H,42,47).
What are the key properties of tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate?
tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate has a molecular weight of 683.83 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[[3-fluoro-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-7,7a-dihydro-3H-indol-5-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-phenylbutyl]carbamate is sourced from PubChem (CID 91406609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).