[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

C219H356N22O58S3 — CID 159351490

IUPAC[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
SMILESC.C.CC(C)CC(=O)CCCC(=O)CCCCOC(=O)CS(=O)(=O)CCCOCCOC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCC(=O)NCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCCCC(=O)CCCCOC(=O)CS(=O)(=O)CCCOCCOC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCCCC(=O)NCCCOC(=O)NS(=O)(=O)NCCOCCOC(=O)N(CCOC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C)CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCNc1ccc(COC(=O)C(C)C)cc1
InChIInChI=1S/C72H115N11O22S.C46H75N3O13S.C45H71N3O14S.C36H58N4O7.C18H29NO2.2CH4/c1-47(2)18-13-11-12-14-21-61(86)75-32-17-36-101-71(95)82-106(97,98)78-33-37-99-40-41-103-72(96)83(34-38-100-62(87)44-56(48(3)4)64(88)79-57(19-15-30-76-68(73)92)59(84)42-52-22-26-54(27-23-52)45-104-66(90)50(7)8)35-39-102-70(94)81-63(49(5)6)65(89)80-58(20-16-31-77-69(74)93)60(85)43-53-24-28-55(29-25-53)46-105-67(91)51(9)10;1-33(2)15-9-7-8-10-16-38(50)17-11-12-25-60-43(53)32-63(57,58)28-14-24-59-26-27-61-42(52)30-39(34(3)4)44(54)49-40(18-13-23-48-46(47)56)41(51)29-36-19-21-37(22-20-36)31-62-45(55)35(5)6;1-31(2)26-37(50)14-9-13-36(49)12-7-8-22-60-42(53)30-63(57,58)25-11-21-59-23-24-61-41(52)28-38(32(3)4)43(54)48-39(15-10-20-47-45(46)56)40(51)27-34-16-18-35(19-17-34)29-62-44(55)33(5)6;1-24(2)13-18-33(43)38-19-9-7-8-11-29(41)22-30(25(3)4)34(44)40-31(12-10-20-39-36(37)46)32(42)21-27-14-16-28(17-15-27)23-47-35(45)26(5)6;1-14(2)7-5-6-12-19-17-10-8-16(9-11-17)13-21-18(20)15(3)4;;/h22-29,47-51,56-58,63,78H,11-21,30-46H2,1-10H3,(H,75,86)(H,79,88)(H,80,89)(H,81,94)(H,82,95)(H3,73,76,92)(H3,74,77,93);19-22,33-35,39-40H,7-18,23-32H2,1-6H3,(H,49,54)(H3,47,48,56);16-19,31-33,38-39H,7-15,20-30H2,1-6H3,(H,48,54)(H3,46,47,56);14-17,24-26,30-31H,7-13,18-23H2,1-6H3,(H,38,43)(H,40,44)(H3,37,39,46);8-11,14-15,19H,5-7,12-13H2,1-4H3;2*1H4/t56-,57-,58-,63-;39-,40-;38-,39-;30-,31-;;;/m0110.../s1
InChIKeyLHJPTCLVZGIINV-BJDMLMMQSA-N
MW4321.55 g/mol
LogP26.28
Rot. Bonds158

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (PubChem CID 159351490) has the molecular formula C219H356N22O58S3 and a molecular weight of 4321.55 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.

Molecular Properties

Compound Name[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
PubChem CID159351490
Molecular FormulaC219H356N22O58S3
Molecular Weight4321.55 g/mol
Exact Mass4318.47
IUPAC Name[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
SMILESC.C.CC(C)CC(=O)CCCC(=O)CCCCOC(=O)CS(=O)(=O)CCCOCCOC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCC(=O)NCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCCCC(=O)CCCCOC(=O)CS(=O)(=O)CCCOCCOC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCCCC(=O)NCCCOC(=O)NS(=O)(=O)NCCOCCOC(=O)N(CCOC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C)CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCNc1ccc(COC(=O)C(C)C)cc1
InChIInChI=1S/C72H115N11O22S.C46H75N3O13S.C45H71N3O14S.C36H58N4O7.C18H29NO2.2CH4/c1-47(2)18-13-11-12-14-21-61(86)75-32-17-36-101-71(95)82-106(97,98)78-33-37-99-40-41-103-72(96)83(34-38-100-62(87)44-56(48(3)4)64(88)79-57(19-15-30-76-68(73)92)59(84)42-52-22-26-54(27-23-52)45-104-66(90)50(7)8)35-39-102-70(94)81-63(49(5)6)65(89)80-58(20-16-31-77-69(74)93)60(85)43-53-24-28-55(29-25-53)46-105-67(91)51(9)10;1-33(2)15-9-7-8-10-16-38(50)17-11-12-25-60-43(53)32-63(57,58)28-14-24-59-26-27-61-42(52)30-39(34(3)4)44(54)49-40(18-13-23-48-46(47)56)41(51)29-36-19-21-37(22-20-36)31-62-45(55)35(5)6;1-31(2)26-37(50)14-9-13-36(49)12-7-8-22-60-42(53)30-63(57,58)25-11-21-59-23-24-61-41(52)28-38(32(3)4)43(54)48-39(15-10-20-47-45(46)56)40(51)27-34-16-18-35(19-17-34)29-62-44(55)33(5)6;1-24(2)13-18-33(43)38-19-9-7-8-11-29(41)22-30(25(3)4)34(44)40-31(12-10-20-39-36(37)46)32(42)21-27-14-16-28(17-15-27)23-47-35(45)26(5)6;1-14(2)7-5-6-12-19-17-10-8-16(9-11-17)13-21-18(20)15(3)4;;/h22-29,47-51,56-58,63,78H,11-21,30-46H2,1-10H3,(H,75,86)(H,79,88)(H,80,89)(H,81,94)(H,82,95)(H3,73,76,92)(H3,74,77,93);19-22,33-35,39-40H,7-18,23-32H2,1-6H3,(H,49,54)(H3,47,48,56);16-19,31-33,38-39H,7-15,20-30H2,1-6H3,(H,48,54)(H3,46,47,56);14-17,24-26,30-31H,7-13,18-23H2,1-6H3,(H,38,43)(H,40,44)(H3,37,39,46);8-11,14-15,19H,5-7,12-13H2,1-4H3;2*1H4/t56-,57-,58-,63-;39-,40-;38-,39-;30-,31-;;;/m0110.../s1
InChIKeyLHJPTCLVZGIINV-BJDMLMMQSA-N
XLogP26.28
TPSA1182.60 Ų
H-Bond Donors21
H-Bond Acceptors59
Rotatable Bonds158
Heavy Atoms302
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004321.55
LogP ≤ 526.28
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1059

Analyze [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate with MolForge

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Related Compounds

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-3-methyl-2-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 167558713
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[2-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 166026382
[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate
CID 167089797
[4-[[(2S)-2-[[2-[2-[2-[[2-[[(2S)-1-[4-(acetyloxymethyl)anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyloxy]ethyl-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethoxycarbonylamino]acetyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 167279501
[4-[[2-[[2-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 171658555
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2,2-dimethylpropanoate
CID 158690789
2-[2-[[(5S)-5-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-6-methyl-3-oxoheptyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[(3S)-3-[[(2S)-6-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-4-oxo-2-propan-2-ylhexanoyl]amino]-2-oxobutyl]phenyl]methyl 2,2-dimethylpropanoate
CID 162060842
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
(2R)-2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-oxo-7-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]heptane-1-sulfonic acid
CID 171804545
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 174259287
2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid
CID 142573312
[4-[[(2S)-2-[[(2S)-2-[4-(2-aminoethoxy)butanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[2-[tert-butyl(methyl)amino]ethyl]-N-methylcarbamate
CID 130456380

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate (CID 159351490) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate.
What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is C.C.CC(C)CC(=O)CCCC(=O)CCCCOC(=O)CS(=O)(=O)CCCOCCOC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCC(=O)NCCCCCC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCCCC(=O)CCCCOC(=O)CS(=O)(=O)CCCOCCOC(=O)C[C@@H](C(=O)N[C@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCCCC(=O)NCCCOC(=O)NS(=O)(=O)NCCOCCOC(=O)N(CCOC(=O)C[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C)CCOC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)C)cc1)C(C)C.CC(C)CCCCNc1ccc(COC(=O)C(C)C)cc1.
What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
The InChIKey is LHJPTCLVZGIINV-BJDMLMMQSA-N. The full InChI is InChI=1S/C72H115N11O22S.C46H75N3O13S.C45H71N3O14S.C36H58N4O7.C18H29NO2.2CH4/c1-47(2)18-13-11-12-14-21-61(86)75-32-17-36-101-71(95)82-106(97,98)78-33-37-99-40-41-103-72(96)83(34-38-100-62(87)44-56(48(3)4)64(88)79-57(19-15-30-76-68(73)92)59(84)42-52-22-26-54(27-23-52)45-104-66(90)50(7)8)35-39-102-70(94)81-63(49(5)6)65(89)80-58(20-16-31-77-69(74)93)60(85)43-53-24-28-55(29-25-53)46-105-67(91)51(9)10;1-33(2)15-9-7-8-10-16-38(50)17-11-12-25-60-43(53)32-63(57,58)28-14-24-59-26-27-61-42(52)30-39(34(3)4)44(54)49-40(18-13-23-48-46(47)56)41(51)29-36-19-21-37(22-20-36)31-62-45(55)35(5)6;1-31(2)26-37(50)14-9-13-36(49)12-7-8-22-60-42(53)30-63(57,58)25-11-21-59-23-24-61-41(52)28-38(32(3)4)43(54)48-39(15-10-20-47-45(46)56)40(51)27-34-16-18-35(19-17-34)29-62-44(55)33(5)6;1-24(2)13-18-33(43)38-19-9-7-8-11-29(41)22-30(25(3)4)34(44)40-31(12-10-20-39-36(37)46)32(42)21-27-14-16-28(17-15-27)23-47-35(45)26(5)6;1-14(2)7-5-6-12-19-17-10-8-16(9-11-17)13-21-18(20)15(3)4;;/h22-29,47-51,56-58,63,78H,11-21,30-46H2,1-10H3,(H,75,86)(H,79,88)(H,80,89)(H,81,94)(H,82,95)(H3,73,76,92)(H3,74,77,93);19-22,33-35,39-40H,7-18,23-32H2,1-6H3,(H,49,54)(H3,47,48,56);16-19,31-33,38-39H,7-15,20-30H2,1-6H3,(H,48,54)(H3,46,47,56);14-17,24-26,30-31H,7-13,18-23H2,1-6H3,(H,38,43)(H,40,44)(H3,37,39,46);8-11,14-15,19H,5-7,12-13H2,1-4H3;2*1H4/t56-,57-,58-,63-;39-,40-;38-,39-;30-,31-;;;/m0110.../s1.
What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate?
[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate has a molecular weight of 4321.55 g/mol, XLogP of 26.28, 158 rotatable bonds, 21 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(4-methylpentanoylamino)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 2-methylpropanoate;2-[2-[[(2S)-1-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyloxy]ethyl-[2-[2-[3-(8-methylnonanoylamino)propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonyl]amino]ethyl (3S)-3-[[(3S)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;methane;2-[3-[2-(11-methyl-5,9-dioxododecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate;[4-(5-methylhexylamino)phenyl]methyl 2-methylpropanoate;2-[3-[2-(12-methyl-5-oxotridecoxy)-2-oxoethyl]sulfonylpropoxy]ethyl (3R)-3-[[(3R)-6-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate is sourced from PubChem (CID 159351490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).