2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide

C256H281Cl5I2N22O37S7 — CID 161187727

IUPAC2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide
SMILESC.CC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(=O)CNC(=O)C1(NC(=O)[C@H](C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CCC(I)I.CCC/C=C/[C@@H](O)CC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(=O)NCC(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(=O)NCC(C)=O)CC1.CCC/C=C/[C@@H](O)CC(=O)O.CCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(=O)NCC(=O)O1.O=C1C[C@H]2/C=C\CCSSC[C@@H](NC(=O)[C@@H](Cc3cccc(Cl)c3)N1)C(=O)NC1(CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C53H49ClN4O6S.C46H51ClN4O6S.C45H49ClN4O7S.C45H47ClN4O6S.C30H32N2O3S.C25H29ClN4O6S2.C8H14O3.C3H6I2.CH4/c1-35(59)32-55-50(62)52(28-29-52)58-49(61)47(34-65-53(37-17-5-2-6-18-37,38-19-7-3-8-20-38)39-21-9-4-10-22-39)56-48(60)46(31-36-16-15-23-40(54)30-36)57-51(63)64-33-45-43-26-13-11-24-41(43)42-25-12-14-27-44(42)45;1-3-4-8-24-38(53)29-41(54)49-39(28-33-16-15-23-37(47)27-33)42(55)50-40(43(56)51-45(25-26-45)44(57)48-30-32(2)52)31-58-46(34-17-9-5-10-18-34,35-19-11-6-12-20-35)36-21-13-7-14-22-36;1-2-3-7-23-36(51)28-39(52)48-37(27-31-15-14-22-35(46)26-31)41(55)49-38(42(56)50-44(24-25-44)43(57)47-29-40(53)54)30-58-45(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;1-2-3-7-23-36-28-39(51)48-37(27-31-15-14-22-35(46)26-31)41(53)49-38(42(54)50-44(24-25-44)43(55)47-29-40(52)56-36)30-57-45(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;1-22(27(34)32-29(18-19-29)28(35)31-20-23(2)33)21-36-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;26-16-5-3-4-15(10-16)11-18-22(33)29-19-14-38-37-9-2-1-6-17(12-20(31)28-18)36-21(32)13-27-24(35)25(7-8-25)30-23(19)34;1-2-3-4-5-7(9)6-8(10)11;1-2-3(4)5;/h2-27,30,45-47H,28-29,31-34H2,1H3,(H,55,62)(H,56,60)(H,57,63)(H,58,61);5-24,27,38-40,53H,3-4,25-26,28-31H2,1-2H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56);4-23,26,36-38,51H,2-3,24-25,27-30H2,1H3,(H,47,57)(H,48,52)(H,49,55)(H,50,56)(H,53,54);4-23,26,36-38H,2-3,24-25,27-30H2,1H3,(H,47,55)(H,48,51)(H,49,53)(H,50,54);3-17,22H,18-21H2,1-2H3,(H,31,35)(H,32,34);1,3-6,10,17-19H,2,7-9,11-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34);4-5,7,9H,2-3,6H2,1H3,(H,10,11);3H,2H2,1H3;1H4/b;24-8+;2*23-7+;;6-1-;5-4+;;/t46-,47-;38-,39-,40-;2*36-,37-,38-;22-;17-,18-,19-;7-;;/m1111111../s1
InChIKeyUTHPLRTUDCWGGL-ZUECLYGKSA-N
MW4913.72 g/mol
LogP36.32
Rot. Bonds90

About 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide

2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide (PubChem CID 161187727) has the molecular formula C256H281Cl5I2N22O37S7 and a molecular weight of 4913.72 g/mol. Its IUPAC name is 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide
PubChem CID161187727
Molecular FormulaC256H281Cl5I2N22O37S7
Molecular Weight4913.72 g/mol
Exact Mass4907.54
IUPAC Name2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide
SMILESC.CC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(=O)CNC(=O)C1(NC(=O)[C@H](C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CCC(I)I.CCC/C=C/[C@@H](O)CC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(=O)NCC(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(=O)NCC(C)=O)CC1.CCC/C=C/[C@@H](O)CC(=O)O.CCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(=O)NCC(=O)O1.O=C1C[C@H]2/C=C\CCSSC[C@@H](NC(=O)[C@@H](Cc3cccc(Cl)c3)N1)C(=O)NC1(CC1)C(=O)NCC(=O)O2
InChIInChI=1S/C53H49ClN4O6S.C46H51ClN4O6S.C45H49ClN4O7S.C45H47ClN4O6S.C30H32N2O3S.C25H29ClN4O6S2.C8H14O3.C3H6I2.CH4/c1-35(59)32-55-50(62)52(28-29-52)58-49(61)47(34-65-53(37-17-5-2-6-18-37,38-19-7-3-8-20-38)39-21-9-4-10-22-39)56-48(60)46(31-36-16-15-23-40(54)30-36)57-51(63)64-33-45-43-26-13-11-24-41(43)42-25-12-14-27-44(42)45;1-3-4-8-24-38(53)29-41(54)49-39(28-33-16-15-23-37(47)27-33)42(55)50-40(43(56)51-45(25-26-45)44(57)48-30-32(2)52)31-58-46(34-17-9-5-10-18-34,35-19-11-6-12-20-35)36-21-13-7-14-22-36;1-2-3-7-23-36(51)28-39(52)48-37(27-31-15-14-22-35(46)26-31)41(55)49-38(42(56)50-44(24-25-44)43(57)47-29-40(53)54)30-58-45(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;1-2-3-7-23-36-28-39(51)48-37(27-31-15-14-22-35(46)26-31)41(53)49-38(42(54)50-44(24-25-44)43(55)47-29-40(52)56-36)30-57-45(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;1-22(27(34)32-29(18-19-29)28(35)31-20-23(2)33)21-36-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;26-16-5-3-4-15(10-16)11-18-22(33)29-19-14-38-37-9-2-1-6-17(12-20(31)28-18)36-21(32)13-27-24(35)25(7-8-25)30-23(19)34;1-2-3-4-5-7(9)6-8(10)11;1-2-3(4)5;/h2-27,30,45-47H,28-29,31-34H2,1H3,(H,55,62)(H,56,60)(H,57,63)(H,58,61);5-24,27,38-40,53H,3-4,25-26,28-31H2,1-2H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56);4-23,26,36-38,51H,2-3,24-25,27-30H2,1H3,(H,47,57)(H,48,52)(H,49,55)(H,50,56)(H,53,54);4-23,26,36-38H,2-3,24-25,27-30H2,1H3,(H,47,55)(H,48,51)(H,49,53)(H,50,54);3-17,22H,18-21H2,1-2H3,(H,31,35)(H,32,34);1,3-6,10,17-19H,2,7-9,11-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34);4-5,7,9H,2-3,6H2,1H3,(H,10,11);3H,2H2,1H3;1H4/b;24-8+;2*23-7+;;6-1-;5-4+;;/t46-,47-;38-,39-,40-;2*36-,37-,38-;22-;17-,18-,19-;7-;;/m1111111../s1
InChIKeyUTHPLRTUDCWGGL-ZUECLYGKSA-N
XLogP36.32
TPSA888.53 Ų
H-Bond Donors27
H-Bond Acceptors42
Rotatable Bonds90
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004913.72
LogP ≤ 536.32
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1042

Analyze 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

tert-butyl (4R)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]pentanoate;tert-butyl (4R)-4-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[[(2S)-1-[[1-(1-hydroxy-3-oxobutyl)cyclopropyl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-5-oxopentanoate;tert-butyl 3-[(6S,9R,13S)-17-hydroxy-5,8,11,15-tetraoxo-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10-triazaspiro[2.14]heptadecan-9-yl]propanoate;tert-butyl 3-[(1S,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxospiro[2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-ene-6,1'-cyclopropane]-20-yl]propanoate;3-hydroxy-3-[1-[[(2S)-2-[[(2R)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropyl]propanoic acid;4-hydroxy-4-(1-methylcyclopropyl)butan-2-one;(E,3S)-3-hydroxyoct-4-enoic acid;(2S)-N-[1-(1-hydroxy-3-oxobutyl)cyclopropyl]-2-methyl-3-tritylsulfanylpropanamide;1-methylcyclopropane-1-carboxylic acid;1-(1-methylcyclopropyl)butane-1,3-dione
CID 159839358
(1R,10R,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone
CID 44544070
methyl 2-[[1-[[(2S)-2-[[2-[[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]acetyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetate
CID 86653405
(6R,9S,12R,16S)-12-benzyl-6-propan-2-yl-16-[(E)-4-tritylsulfanylbut-1-enyl]-9-(tritylsulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 86630475
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 87352571
methyl 2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]-3-phenylpropanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetate
CID 91417271
benzyl N-[4-[(1S,5S,6R,9S,15E,20R)-5-hydroxy-3,8,18,21-tetraoxo-6-propan-2-yl-2-oxa-11,12-dithia-7,19,22-triazabicyclo[7.7.6]docos-15-en-20-yl]butyl]carbamate
CID 25009776
tert-butyl N-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxo-1-[[(2S)-1-oxo-1-[[(2R)-3-oxo-1-tritylsulfanylbutan-2-yl]amino]butan-2-yl]amino]propan-2-yl]carbamate
CID 59222902
(E,3R)-3-hydroxy-N-[2-methyl-1-[[(2S)-1-[[(2R)-3-methyl-1-oxo-1-(2-oxopropylamino)butan-2-yl]amino]-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-1-oxopropan-2-yl]oct-4-enamide
CID 58257058
2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 91570460
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
(7R,16E,21R)-7-[(4-methoxyphenyl)methyl]-21-propan-2-yl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone
CID 163595070

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide?
The IUPAC name of 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide (CID 161187727) is 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide?
The canonical SMILES for 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide is C.CC(=O)CNC(=O)C1(NC(=O)[C@@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)NC(=O)[C@@H](Cc2cccc(Cl)c2)NC(=O)OCC2c3ccccc3-c3ccccc32)CC1.CC(=O)CNC(=O)C1(NC(=O)[C@H](C)CSC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1.CCC(I)I.CCC/C=C/[C@@H](O)CC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(=O)NCC(=O)O)CC1.CCC/C=C/[C@@H](O)CC(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC1(C(=O)NCC(C)=O)CC1.CCC/C=C/[C@@H](O)CC(=O)O.CCC/C=C/[C@@H]1CC(=O)N[C@H](Cc2cccc(Cl)c2)C(=O)N[C@H](CSC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)NC2(CC2)C(=O)NCC(=O)O1.O=C1C[C@H]2/C=C\CCSSC[C@@H](NC(=O)[C@@H](Cc3cccc(Cl)c3)N1)C(=O)NC1(CC1)C(=O)NCC(=O)O2.
What is the InChIKey of 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide?
The InChIKey is UTHPLRTUDCWGGL-ZUECLYGKSA-N. The full InChI is InChI=1S/C53H49ClN4O6S.C46H51ClN4O6S.C45H49ClN4O7S.C45H47ClN4O6S.C30H32N2O3S.C25H29ClN4O6S2.C8H14O3.C3H6I2.CH4/c1-35(59)32-55-50(62)52(28-29-52)58-49(61)47(34-65-53(37-17-5-2-6-18-37,38-19-7-3-8-20-38)39-21-9-4-10-22-39)56-48(60)46(31-36-16-15-23-40(54)30-36)57-51(63)64-33-45-43-26-13-11-24-41(43)42-25-12-14-27-44(42)45;1-3-4-8-24-38(53)29-41(54)49-39(28-33-16-15-23-37(47)27-33)42(55)50-40(43(56)51-45(25-26-45)44(57)48-30-32(2)52)31-58-46(34-17-9-5-10-18-34,35-19-11-6-12-20-35)36-21-13-7-14-22-36;1-2-3-7-23-36(51)28-39(52)48-37(27-31-15-14-22-35(46)26-31)41(55)49-38(42(56)50-44(24-25-44)43(57)47-29-40(53)54)30-58-45(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;1-2-3-7-23-36-28-39(51)48-37(27-31-15-14-22-35(46)26-31)41(53)49-38(42(54)50-44(24-25-44)43(55)47-29-40(52)56-36)30-57-45(32-16-8-4-9-17-32,33-18-10-5-11-19-33)34-20-12-6-13-21-34;1-22(27(34)32-29(18-19-29)28(35)31-20-23(2)33)21-36-30(24-12-6-3-7-13-24,25-14-8-4-9-15-25)26-16-10-5-11-17-26;26-16-5-3-4-15(10-16)11-18-22(33)29-19-14-38-37-9-2-1-6-17(12-20(31)28-18)36-21(32)13-27-24(35)25(7-8-25)30-23(19)34;1-2-3-4-5-7(9)6-8(10)11;1-2-3(4)5;/h2-27,30,45-47H,28-29,31-34H2,1H3,(H,55,62)(H,56,60)(H,57,63)(H,58,61);5-24,27,38-40,53H,3-4,25-26,28-31H2,1-2H3,(H,48,57)(H,49,54)(H,50,55)(H,51,56);4-23,26,36-38,51H,2-3,24-25,27-30H2,1H3,(H,47,57)(H,48,52)(H,49,55)(H,50,56)(H,53,54);4-23,26,36-38H,2-3,24-25,27-30H2,1H3,(H,47,55)(H,48,51)(H,49,53)(H,50,54);3-17,22H,18-21H2,1-2H3,(H,31,35)(H,32,34);1,3-6,10,17-19H,2,7-9,11-14H2,(H,27,35)(H,28,31)(H,29,33)(H,30,34);4-5,7,9H,2-3,6H2,1H3,(H,10,11);3H,2H2,1H3;1H4/b;24-8+;2*23-7+;;6-1-;5-4+;;/t46-,47-;38-,39-,40-;2*36-,37-,38-;22-;17-,18-,19-;7-;;/m1111111../s1.
What are the key properties of 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide?
2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide has a molecular weight of 4913.72 g/mol, XLogP of 36.32, 90 rotatable bonds, 27 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]cyclopropanecarbonyl]amino]acetic acid;1-[[(2S)-2-[[(2R)-3-(3-chlorophenyl)-2-[[(E,3S)-3-hydroxyoct-4-enoyl]amino]propanoyl]amino]-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide;(6S,9R,13S)-9-[(3-chlorophenyl)methyl]-13-[(E)-pent-1-enyl]-6-(tritylsulfanylmethyl)-14-oxa-4,7,10,17-tetrazaspiro[2.15]octadecane-5,8,11,15,18-pentone;(1S,10S,16E,21R)-21-[(3-chlorophenyl)methyl]spiro[2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-7,1'-cyclopropane]-3,6,9,19,22-pentone;1,1-diiodopropane;9H-fluoren-9-ylmethyl N-[(2R)-3-(3-chlorophenyl)-1-oxo-1-[[(2S)-1-oxo-1-[[1-(2-oxopropylcarbamoyl)cyclopropyl]amino]-3-tritylsulfanylpropan-2-yl]amino]propan-2-yl]carbamate;(E,3S)-3-hydroxyoct-4-enoic acid;methane;1-[[(2S)-2-methyl-3-tritylsulfanylpropanoyl]amino]-N-(2-oxopropyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 161187727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).