tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate

C49H60F2N4O6 — CID 58540623

IUPACtert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C49H60F2N4O6/c1-9-22-54-42-27-34(50)18-20-38(42)40(29-36-12-10-23-52(36)46(57)60-48(3,4)5)44(54)32-14-16-33(17-15-32)45-41(30-37-13-11-24-53(37)47(58)61-49(6,7)8)39-21-19-35(51)28-43(39)55(45)25-26-59-31(2)56/h14-21,27-28,36-37H,9-13,22-26,29-30H2,1-8H3/t36-,37-/m0/s1
InChIKeyKJAFRVKGTJNPQB-BCRBLDSWSA-N
MW839.04 g/mol
LogP11.07
Rot. Bonds11

About tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 58540623) has the molecular formula C49H60F2N4O6 and a molecular weight of 839.04 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID58540623
Molecular FormulaC49H60F2N4O6
Molecular Weight839.04 g/mol
Exact Mass838.45
IUPAC Nametert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21
InChIInChI=1S/C49H60F2N4O6/c1-9-22-54-42-27-34(50)18-20-38(42)40(29-36-12-10-23-52(36)46(57)60-48(3,4)5)44(54)32-14-16-33(17-15-32)45-41(30-37-13-11-24-53(37)47(58)61-49(6,7)8)39-21-19-35(51)28-43(39)55(45)25-26-59-31(2)56/h14-21,27-28,36-37H,9-13,22-26,29-30H2,1-8H3/t36-,37-/m0/s1
InChIKeyKJAFRVKGTJNPQB-BCRBLDSWSA-N
XLogP11.07
TPSA95.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.04
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[3-[[(2S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-propylindol-2-yl]phenyl]-3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoroindol-1-yl]ethyl acetate
CID 58540624
(2S)-N-[(2S)-1-[(2S)-2-[[2-[4-[3-[[(2R)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 45381787
[(3R,4S,5R,6R)-4,5-diacetyloxy-6-[3-[[(2S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-2-(4-fluorophenyl)indol-1-yl]oxan-3-yl] acetate
CID 66813281
tert-butyl N-[1-[2-[[7,16-difluoro-20-[[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]methyl]-10,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2,4(9),5,7,14(19),15,17-octaen-3-yl]methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67413906
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-[[5-fluoro-2-(3-hydroxypropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 145138549
tert-butyl 2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]methyl]piperidine-1-carboxylate
CID 91219511
tert-butyl 2-[2-(2,4-difluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724028
(2S)-N-[1-[(2S)-2-[[2-[4-[3-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1-(2-hydroxyethyl)indol-2-yl]phenyl]-6-fluoro-1-(2-hydroxyethyl)indol-3-yl]methyl]-7-bicyclo[4.1.0]heptanyl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 143285967
tert-butyl (2S)-2-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 50905469
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 58540623) is tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate is CCCn1c(-c2ccc(-c3c(C[C@@H]4CCCN4C(=O)OC(C)(C)C)c4ccc(F)cc4n3CCOC(C)=O)cc2)c(C[C@@H]2CCCN2C(=O)OC(C)(C)C)c2ccc(F)cc21.
What is the InChIKey of tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is KJAFRVKGTJNPQB-BCRBLDSWSA-N. The full InChI is InChI=1S/C49H60F2N4O6/c1-9-22-54-42-27-34(50)18-20-38(42)40(29-36-12-10-23-52(36)46(57)60-48(3,4)5)44(54)32-14-16-33(17-15-32)45-41(30-37-13-11-24-53(37)47(58)61-49(6,7)8)39-21-19-35(51)28-43(39)55(45)25-26-59-31(2)56/h14-21,27-28,36-37H,9-13,22-26,29-30H2,1-8H3/t36-,37-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 839.04 g/mol, XLogP of 11.07, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[2-[4-[1-(2-acetyloxyethyl)-6-fluoro-3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]indol-2-yl]phenyl]-6-fluoro-1-propylindol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58540623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).