tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate

C50H72FN7O9S2 — CID 156886973

IUPACtert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)[C@@H]4CCCN(C(=O)NC/C=C/S(C)(=O)=O)C4)c4c3CN(C(=O)OC(C)(C)C)C4)C2)CC1
InChIInChI=1S/C50H72FN7O9S2/c1-49(2,3)67-48(61)58-32-40-41(33-58)45(69(64,65)39-13-8-23-56(31-39)46(59)52-20-9-26-68(5,62)63)17-16-44(40)57-29-35(30-57)28-54-24-18-36(19-25-54)50(34-55-21-10-22-55,37-11-6-12-38(51)27-37)42-14-7-15-43(42)53-47(60)66-4/h6,9,11-12,16-17,26-27,35-36,39,42-43H,7-8,10,13-15,18-25,28-34H2,1-5H3,(H,52,59)(H,53,60)/b26-9+/t39-,42+,43+,50+/m1/s1
InChIKeyPYTNSQGHVZBCQV-YVSLFUCXSA-N
MW998.30 g/mol
LogP5.90
Rot. Bonds14

About tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate

tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 156886973) has the molecular formula C50H72FN7O9S2 and a molecular weight of 998.30 g/mol. Its IUPAC name is tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID156886973
Molecular FormulaC50H72FN7O9S2
Molecular Weight998.30 g/mol
Exact Mass997.48
IUPAC Nametert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate
SMILESCOC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)[C@@H]4CCCN(C(=O)NC/C=C/S(C)(=O)=O)C4)c4c3CN(C(=O)OC(C)(C)C)C4)C2)CC1
InChIInChI=1S/C50H72FN7O9S2/c1-49(2,3)67-48(61)58-32-40-41(33-58)45(69(64,65)39-13-8-23-56(31-39)46(59)52-20-9-26-68(5,62)63)17-16-44(40)57-29-35(30-57)28-54-24-18-36(19-25-54)50(34-55-21-10-22-55,37-11-6-12-38(51)27-37)42-14-7-15-43(42)53-47(60)66-4/h6,9,11-12,16-17,26-27,35-36,39,42-43H,7-8,10,13-15,18-25,28-34H2,1-5H3,(H,52,59)(H,53,60)/b26-9+/t39-,42+,43+,50+/m1/s1
InChIKeyPYTNSQGHVZBCQV-YVSLFUCXSA-N
XLogP5.90
TPSA178.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500998.30
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[3-fluoro-1-[2-fluoro-4-[(3S)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]azepan-3-yl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 156718692
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[2-fluoro-4-[4-(methylcarbamoyl)phenyl]sulfonylphenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842776
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146511613
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-(4-cyano-2-methoxyphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842845
tert-butyl 3-[[4-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]-3-methoxyazetidine-1-carboxylate
CID 166842684
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-(4-cyclopropylsulfonylphenyl)azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-(3-methylazetidin-1-yl)ethyl]cyclopentyl]carbamate
CID 166842809
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[5-(azetidin-1-ylmethyl)-4-cyano-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
CID 166842923
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[(3S)-1-[4-[3-[[(E)-4-piperidin-1-ylbut-2-enoyl]amino]phenyl]sulfonylphenyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
CID 146685194
tert-butyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-piperidin-4-ylethyl]cyclopentyl]carbamate
CID 139550622
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-[1-[[1-[3-[(dimethylamino)methyl]-2-fluoro-4-methylsulfonylphenyl]-3-fluoroazetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 146511469
methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[[1-[4-cyano-3-[(3-hydroxy-3-methylazetidin-1-yl)methyl]phenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
CID 166842779
methyl N-[(1S,2R)-2-[(1S)-1-[1-[[1-[4-cyano-5-[(dimethylamino)methyl]-2-fluorophenyl]azetidin-3-yl]methyl]piperidin-4-yl]-1-(3-fluorophenyl)-2-morpholin-4-ylethyl]cyclopentyl]carbamate
CID 166842876

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate (CID 156886973) is tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)[C@@H]4CCCN(C(=O)NC/C=C/S(C)(=O)=O)C4)c4c3CN(C(=O)OC(C)(C)C)C4)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is PYTNSQGHVZBCQV-YVSLFUCXSA-N. The full InChI is InChI=1S/C50H72FN7O9S2/c1-49(2,3)67-48(61)58-32-40-41(33-58)45(69(64,65)39-13-8-23-56(31-39)46(59)52-20-9-26-68(5,62)63)17-16-44(40)57-29-35(30-57)28-54-24-18-36(19-25-54)50(34-55-21-10-22-55,37-11-6-12-38(51)27-37)42-14-7-15-43(42)53-47(60)66-4/h6,9,11-12,16-17,26-27,35-36,39,42-43H,7-8,10,13-15,18-25,28-34H2,1-5H3,(H,52,59)(H,53,60)/b26-9+/t39-,42+,43+,50+/m1/s1.
What are the key properties of tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate?
tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 998.30 g/mol, XLogP of 5.90, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[4-[(1S)-2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[(1R,2S)-2-(methoxycarbonylamino)cyclopentyl]ethyl]piperidin-1-yl]methyl]azetidin-1-yl]-7-[(3R)-1-[[(E)-3-methylsulfonylprop-2-enyl]carbamoyl]piperidin-3-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 156886973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).