[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

C191H283N25O48S5 — CID 159725024

IUPAC[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILESC=CC[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CC=C1CCCC1)NS(C)(=O)=O)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCC1CCCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCC1CCCC1)NS(C)(=O)=O)C(O)c1nc2ccccc2o1.CS(=O)(=O)N[C@H](CCC1CCCC1)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)CC(CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C40H61N5O10S.2C40H59N5O10S.C36H53N5O10S.C35H51N5O8S/c3*1-40(2,3)55-38(49)41-21-11-10-16-28(35(47)36-42-30-17-8-9-18-34(30)54-36)24-33(46)32-25-29(53-39(50)44-22-12-5-13-23-44)26-45(32)37(48)31(43-56(4,51)52)20-19-27-14-6-7-15-27;1-6-14-27(39-52(5,47)48)33(44)41-23-25(49-35(46)40-19-12-7-13-20-40)22-28(41)29(42)21-24(15-10-11-18-37-34(45)51-36(2,3)4)31(43)32-38-26-16-8-9-17-30(26)50-32;1-49(45,46)38-28(17-16-24-11-3-4-12-24)34(43)40-23-26(47-35(44)39-19-9-2-10-20-39)22-29(40)30(41)21-25(13-7-8-18-36)32(42)33-37-27-14-5-6-15-31(27)48-33/h8-9,17-18,27-29,31-32,35,43,47H,5-7,10-16,19-26H2,1-4H3,(H,41,49);8-9,17-18,27-29,31-32,43H,5-7,10-16,19-26H2,1-4H3,(H,41,49);8-9,17-19,28-29,31-32,35,43,47H,5-7,10-16,20-26H2,1-4H3,(H,41,49);6,8-9,16-17,24-25,27-28,31,39,43H,1,7,10-15,18-23H2,2-5H3,(H,37,45);5-6,14-15,24-26,28-29,38H,2-4,7-13,16-23,36H2,1H3/t28-,29-,31-,32+,35?;28-,29-,31-,32+;28-,29-,31-,32+,35?;24-,25-,27-,28+,31?;25?,26-,28-,29+/m11111/s1
InChIKeyNANGLTGAINPACF-AKTXNMMZSA-N
MW3857.83 g/mol
LogP25.32
Rot. Bonds82

About [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (PubChem CID 159725024) has the molecular formula C191H283N25O48S5 and a molecular weight of 3857.83 g/mol. Its IUPAC name is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
PubChem CID159725024
Molecular FormulaC191H283N25O48S5
Molecular Weight3857.83 g/mol
Exact Mass3854.91
IUPAC Name[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
SMILESC=CC[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CC=C1CCCC1)NS(C)(=O)=O)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCC1CCCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCC1CCCC1)NS(C)(=O)=O)C(O)c1nc2ccccc2o1.CS(=O)(=O)N[C@H](CCC1CCCC1)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)CC(CCCCN)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C40H61N5O10S.2C40H59N5O10S.C36H53N5O10S.C35H51N5O8S/c3*1-40(2,3)55-38(49)41-21-11-10-16-28(35(47)36-42-30-17-8-9-18-34(30)54-36)24-33(46)32-25-29(53-39(50)44-22-12-5-13-23-44)26-45(32)37(48)31(43-56(4,51)52)20-19-27-14-6-7-15-27;1-6-14-27(39-52(5,47)48)33(44)41-23-25(49-35(46)40-19-12-7-13-20-40)22-28(41)29(42)21-24(15-10-11-18-37-34(45)51-36(2,3)4)31(43)32-38-26-16-8-9-17-30(26)50-32;1-49(45,46)38-28(17-16-24-11-3-4-12-24)34(43)40-23-26(47-35(44)39-19-9-2-10-20-39)22-29(40)30(41)21-25(13-7-8-18-36)32(42)33-37-27-14-5-6-15-31(27)48-33/h8-9,17-18,27-29,31-32,35,43,47H,5-7,10-16,19-26H2,1-4H3,(H,41,49);8-9,17-18,27-29,31-32,43H,5-7,10-16,19-26H2,1-4H3,(H,41,49);8-9,17-19,28-29,31-32,35,43,47H,5-7,10-16,20-26H2,1-4H3,(H,41,49);6,8-9,16-17,24-25,27-28,31,39,43H,1,7,10-15,18-23H2,2-5H3,(H,37,45);5-6,14-15,24-26,28-29,38H,2-4,7-13,16-23,36H2,1H3/t28-,29-,31-,32+,35?;28-,29-,31-,32+;28-,29-,31-,32+,35?;24-,25-,27-,28+,31?;25?,26-,28-,29+/m11111/s1
InChIKeyNANGLTGAINPACF-AKTXNMMZSA-N
XLogP25.32
TPSA969.77 Ų
H-Bond Donors13
H-Bond Acceptors54
Rotatable Bonds82
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003857.83
LogP ≤ 525.32
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1054

Analyze [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate with MolForge

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Related Compounds

[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(methanesulfonamido)-4-phenylbutanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58473893
[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58473859
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58474131
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58474081
N-[(2R)-1-[(2S,3S)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-3-methylpyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
CID 58474015
N-[(E,2R)-1-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[2-(4-chlorophenyl)ethyl]pyrrolidin-1-yl]-5-(1-hydroxycyclohexyl)-1-oxopent-4-en-2-yl]methanesulfonamide
CID 58474064
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 58474179
N-[(2R)-1-[(2S,4R)-2-[(3R)-3-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-benzoxazol-2-yl)-4-oxobutanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]methanesulfonamide
CID 58474020
4-[(E,4R)-5-[(2S,4R)-2-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-4-[(4-chlorophenyl)methoxy]pyrrolidin-1-yl]-4-(methanesulfonamido)-5-oxopent-1-enyl]benzoic acid
CID 58474098
[(3R,5S)-5-[[(2S)-6-amino-1-(1,3-benzoxazol-2-yl)-1-oxohexan-2-yl]carbamoyl]-1-[(2R)-3-cyclohexyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate
CID 59013182
tert-butyl N-[(5S)-6-(1,3-benzoxazol-2-yl)-5-[[(2S,4R)-4-[(4-chlorophenyl)methoxy]-1-[(2R)-2-(methanesulfonamido)-5-phenylpent-4-enoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
CID 91116180
tert-butyl N-[(5R)-7-[(2S,4R)-1-[(2R)-2-amino-4-phenylbutanoyl]-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-2-[(4-fluorophenoxy)carbonylamino]-4-phenylbutanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)-1-[(2R)-4-phenyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-7-oxoheptyl]carbamate;tert-butyl N-[(5R)-5-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2S,4R)-4-(cyclohexylmethoxy)pyrrolidin-2-yl]-7-oxoheptyl]carbamate
CID 159200720

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The IUPAC name of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate (CID 159725024) is [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate.
What is the SMILES notation for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The canonical SMILES for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is C=CC[C@@H](NS(C)(=O)=O)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)C[C@@H](CCCCNC(=O)OC(C)(C)C)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CC=C1CCCC1)NS(C)(=O)=O)C(O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCC1CCCC1)NS(C)(=O)=O)C(=O)c1nc2ccccc2o1.CC(C)(C)OC(=O)NCCCC[C@H](CC(=O)[C@@H]1C[C@@H](OC(=O)N2CCCCC2)CN1C(=O)[C@@H](CCC1CCCC1)NS(C)(=O)=O)C(O)c1nc2ccccc2o1.CS(=O)(=O)N[C@H](CCC1CCCC1)C(=O)N1C[C@H](OC(=O)N2CCCCC2)C[C@H]1C(=O)CC(CCCCN)C(=O)c1nc2ccccc2o1.
What is the InChIKey of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
The InChIKey is NANGLTGAINPACF-AKTXNMMZSA-N. The full InChI is InChI=1S/C40H61N5O10S.2C40H59N5O10S.C36H53N5O10S.C35H51N5O8S/c3*1-40(2,3)55-38(49)41-21-11-10-16-28(35(47)36-42-30-17-8-9-18-34(30)54-36)24-33(46)32-25-29(53-39(50)44-22-12-5-13-23-44)26-45(32)37(48)31(43-56(4,51)52)20-19-27-14-6-7-15-27;1-6-14-27(39-52(5,47)48)33(44)41-23-25(49-35(46)40-19-12-7-13-20-40)22-28(41)29(42)21-24(15-10-11-18-37-34(45)51-36(2,3)4)31(43)32-38-26-16-8-9-17-30(26)50-32;1-49(45,46)38-28(17-16-24-11-3-4-12-24)34(43)40-23-26(47-35(44)39-19-9-2-10-20-39)22-29(40)30(41)21-25(13-7-8-18-36)32(42)33-37-27-14-5-6-15-31(27)48-33/h8-9,17-18,27-29,31-32,35,43,47H,5-7,10-16,19-26H2,1-4H3,(H,41,49);8-9,17-18,27-29,31-32,43H,5-7,10-16,19-26H2,1-4H3,(H,41,49);8-9,17-19,28-29,31-32,35,43,47H,5-7,10-16,20-26H2,1-4H3,(H,41,49);6,8-9,16-17,24-25,27-28,31,39,43H,1,7,10-15,18-23H2,2-5H3,(H,37,45);5-6,14-15,24-26,28-29,38H,2-4,7-13,16-23,36H2,1H3/t28-,29-,31-,32+,35?;28-,29-,31-,32+;28-,29-,31-,32+,35?;24-,25-,27-,28+,31?;25?,26-,28-,29+/m11111/s1.
What are the key properties of [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate?
[(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate has a molecular weight of 3857.83 g/mol, XLogP of 25.32, 82 rotatable bonds, 13 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-[(3R)-7-amino-3-(1,3-benzoxazole-2-carbonyl)heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-(1,3-benzoxazole-2-carbonyl)-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentylidene-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-4-cyclopentyl-2-(methanesulfonamido)butanoyl]pyrrolidin-3-yl] piperidine-1-carboxylate;[(3R,5S)-5-[(3R)-3-[1,3-benzoxazol-2-yl(hydroxy)methyl]-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]-1-[(2R)-2-(methanesulfonamido)pent-4-enoyl]pyrrolidin-3-yl] piperidine-1-carboxylate is sourced from PubChem (CID 159725024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).