[4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide

C201H332N30O52S8 — CID 161374217

IUPAC[4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide
SMILESCCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC(NC(=O)CON)C(N)=O)C2=O)C(C)C)cc1.CCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON)C(C)C.CSCC(CC(=O)C(CSC)NC(=O)CON)C(N)=O.CSCC(CC(C)=O)C(=O)NCCCCC(NC(=O)C(CSC)CC(C)=O)C(=O)NCCCCNC(=O)CCCCCN1C(=O)CC(SCC(CC(=O)CON)C(N)=O)C1=O
InChIInChI=1S/C63H107N7O17S.C50H81N5O9S.C40H67N7O11S3.C37H56N8O11S.C11H21N3O4S2/c1-12-47(6)59(53(77-10)43-56(74)70-23-16-19-51(70)60(78-11)48(7)52(71)42-50(62-66-22-40-88-62)41-49-17-14-13-15-18-49)69(9)63(76)57(45(2)3)67-61(75)58(46(4)5)68(8)55(73)20-24-79-26-28-81-30-32-83-34-36-85-38-39-86-37-35-84-33-31-82-29-27-80-25-21-65-54(72)44-87-64;1-13-25-63-27-28-64-26-22-42(57)53(9)45(34(5)6)48(59)52-44(33(3)4)50(60)54(10)46(35(7)14-2)41(61-11)32-43(58)55-24-18-21-39(55)47(62-12)36(8)40(56)31-38(49-51-23-29-65-49)30-37-19-16-15-17-20-37;1-26(48)18-29(23-59-3)37(54)44-15-8-7-12-32(46-38(55)30(24-60-4)19-27(2)49)39(56)45-16-10-9-14-43-34(51)13-6-5-11-17-47-35(52)21-33(40(47)57)61-25-28(36(41)53)20-31(50)22-58-42;1-4-32(50)55-19-24-13-11-23(12-14-24)17-27(46)25(9-8-15-41-37(39)54)43-35(52)33(22(2)3)44-29(47)10-6-5-7-16-45-31(49)18-28(36(45)53)57-21-26(34(38)51)42-30(48)20-56-40;1-19-5-7(11(12)17)3-9(15)8(6-20-2)14-10(16)4-18-13/h13-15,17-18,22,40,45-48,50-51,53,57-60H,12,16,19-21,23-39,41-44,64H2,1-11H3,(H,65,72)(H,67,75);15-17,19-20,23,29,33-36,38-39,41,44-47H,13-14,18,21-22,24-28,30-32H2,1-12H3,(H,52,59);28-30,32-33H,5-25,42H2,1-4H3,(H2,41,53)(H,43,51)(H,44,54)(H,45,56)(H,46,55);11-14,22,25-26,28,33H,4-10,15-21,40H2,1-3H3,(H2,38,51)(H,42,48)(H,43,52)(H,44,47)(H3,39,41,54);7-8H,3-6,13H2,1-2H3,(H2,12,17)(H,14,16)/t47-,48-,50?,51-,53+,57-,58?,59-,60+;35-,36-,38+,39-,41+,44-,45-,46-,47+;;25-,26?,28?,33-;/m00.0./s1
InChIKeyVQWCXXIBSYQWDX-GQMKUBLPSA-N
MW4257.56 g/mol
LogP11.12
Rot. Bonds155

About [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide

[4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide (PubChem CID 161374217) has the molecular formula C201H332N30O52S8 and a molecular weight of 4257.56 g/mol. Its IUPAC name is [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide.

Molecular Properties

Compound Name[4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide
PubChem CID161374217
Molecular FormulaC201H332N30O52S8
Molecular Weight4257.56 g/mol
Exact Mass4254.20
IUPAC Name[4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide
SMILESCCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC(NC(=O)CON)C(N)=O)C2=O)C(C)C)cc1.CCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON)C(C)C.CSCC(CC(=O)C(CSC)NC(=O)CON)C(N)=O.CSCC(CC(C)=O)C(=O)NCCCCC(NC(=O)C(CSC)CC(C)=O)C(=O)NCCCCNC(=O)CCCCCN1C(=O)CC(SCC(CC(=O)CON)C(N)=O)C1=O
InChIInChI=1S/C63H107N7O17S.C50H81N5O9S.C40H67N7O11S3.C37H56N8O11S.C11H21N3O4S2/c1-12-47(6)59(53(77-10)43-56(74)70-23-16-19-51(70)60(78-11)48(7)52(71)42-50(62-66-22-40-88-62)41-49-17-14-13-15-18-49)69(9)63(76)57(45(2)3)67-61(75)58(46(4)5)68(8)55(73)20-24-79-26-28-81-30-32-83-34-36-85-38-39-86-37-35-84-33-31-82-29-27-80-25-21-65-54(72)44-87-64;1-13-25-63-27-28-64-26-22-42(57)53(9)45(34(5)6)48(59)52-44(33(3)4)50(60)54(10)46(35(7)14-2)41(61-11)32-43(58)55-24-18-21-39(55)47(62-12)36(8)40(56)31-38(49-51-23-29-65-49)30-37-19-16-15-17-20-37;1-26(48)18-29(23-59-3)37(54)44-15-8-7-12-32(46-38(55)30(24-60-4)19-27(2)49)39(56)45-16-10-9-14-43-34(51)13-6-5-11-17-47-35(52)21-33(40(47)57)61-25-28(36(41)53)20-31(50)22-58-42;1-4-32(50)55-19-24-13-11-23(12-14-24)17-27(46)25(9-8-15-41-37(39)54)43-35(52)33(22(2)3)44-29(47)10-6-5-7-16-45-31(49)18-28(36(45)53)57-21-26(34(38)51)42-30(48)20-56-40;1-19-5-7(11(12)17)3-9(15)8(6-20-2)14-10(16)4-18-13/h13-15,17-18,22,40,45-48,50-51,53,57-60H,12,16,19-21,23-39,41-44,64H2,1-11H3,(H,65,72)(H,67,75);15-17,19-20,23,29,33-36,38-39,41,44-47H,13-14,18,21-22,24-28,30-32H2,1-12H3,(H,52,59);28-30,32-33H,5-25,42H2,1-4H3,(H2,41,53)(H,43,51)(H,44,54)(H,45,56)(H,46,55);11-14,22,25-26,28,33H,4-10,15-21,40H2,1-3H3,(H2,38,51)(H,42,48)(H,43,52)(H,44,47)(H3,39,41,54);7-8H,3-6,13H2,1-2H3,(H2,12,17)(H,14,16)/t47-,48-,50?,51-,53+,57-,58?,59-,60+;35-,36-,38+,39-,41+,44-,45-,46-,47+;;25-,26?,28?,33-;/m00.0./s1
InChIKeyVQWCXXIBSYQWDX-GQMKUBLPSA-N
XLogP11.12
TPSA1142.90 Ų
H-Bond Donors20
H-Bond Acceptors66
Rotatable Bonds155
Heavy Atoms291
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004257.56
LogP ≤ 511.12
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1066

Analyze [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 158720153
[1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 118669115
[4-[[(2S)-2-[[(2S)-2-[3-(2-aminooxyethoxy)propanoylamino]-3-methylbutanoyl]amino]-7-(carbamoylamino)heptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 166727030
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-[3-[(2S,5R)-2-carbamoyl-8-(diaminomethylideneamino)-5-[[(2S)-2-[3-(diaminomethylideneamino)propyl]-4-oxopentanoyl]amino]-4-oxooctyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,5S)-1-[(2S)-2-[(2R,3R,6S,7R)-7-hydroxy-3,6-dimethyl-4-oxo-7-phenylheptan-2-yl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 159141266
[4-[[(2R,5S)-5-[3-[2-[[3-[[(5S)-6-[2-(2-aminooxyethoxy)ethylamino]-5-[3-[2-[[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]-6-oxohexyl]amino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;methane;pentakis(2,2,2-trifluoroacetic acid)
CID 159778452
[4-[[(2S)-2-[[2-[3-[2-[[3-[[2-[2-(2-aminooxyethoxy)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[1-[[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 174115241
[4-[[(2R,5S)-5-[3-(2-aminooxyethoxy)propanoylamino]-2-[5-(carbamoylamino)pentyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 159267338
6-aminooxy-N-[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 118120089
[1-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[3-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]-2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 134420736
[4-[[(2R,5S)-5-[(2-aminooxyacetyl)amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;(4S)-4-(4-aminooxybutanoylamino)-12-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-5-oxododecanoic acid;(4S)-8-(2-aminooxyethoxy)-4-[7-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]heptanoylamino]-5-oxooctanoic acid;(4S)-8-(2-aminooxyethoxy)-4-[[7-[[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-7-oxoheptanoyl]amino]-5-oxooctanoic acid;[4-[[(2R,5S)-5-[3-(2-aminooxyethoxy)propanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;bis(2,2,2-trifluoroacetic acid)
CID 158449460
6-[3-[6-(5-aminopentylamino)-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-[(3S,6R)-6-[3-(carbamoylamino)propyl]-2-methyl-4,7-dioxononan-3-yl]hexanamide;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(4-methylphenyl)methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 161299254
(2S,5R,6R)-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[6-[3-(5-aminooxy-2-carbamoyl-4-oxopentyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid
CID 157380394

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide?
The IUPAC name of [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide (CID 161374217) is [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide.
What is the SMILES notation for [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide?
The canonical SMILES for [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide is CCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN2C(=O)CC(SCC(NC(=O)CON)C(N)=O)C2=O)C(C)C)cc1.CCCOCCOCCC(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)c1nccs1)OC)C(C)C)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)CC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CON)C(C)C.CSCC(CC(=O)C(CSC)NC(=O)CON)C(N)=O.CSCC(CC(C)=O)C(=O)NCCCCC(NC(=O)C(CSC)CC(C)=O)C(=O)NCCCCNC(=O)CCCCCN1C(=O)CC(SCC(CC(=O)CON)C(N)=O)C1=O.
What is the InChIKey of [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide?
The InChIKey is VQWCXXIBSYQWDX-GQMKUBLPSA-N. The full InChI is InChI=1S/C63H107N7O17S.C50H81N5O9S.C40H67N7O11S3.C37H56N8O11S.C11H21N3O4S2/c1-12-47(6)59(53(77-10)43-56(74)70-23-16-19-51(70)60(78-11)48(7)52(71)42-50(62-66-22-40-88-62)41-49-17-14-13-15-18-49)69(9)63(76)57(45(2)3)67-61(75)58(46(4)5)68(8)55(73)20-24-79-26-28-81-30-32-83-34-36-85-38-39-86-37-35-84-33-31-82-29-27-80-25-21-65-54(72)44-87-64;1-13-25-63-27-28-64-26-22-42(57)53(9)45(34(5)6)48(59)52-44(33(3)4)50(60)54(10)46(35(7)14-2)41(61-11)32-43(58)55-24-18-21-39(55)47(62-12)36(8)40(56)31-38(49-51-23-29-65-49)30-37-19-16-15-17-20-37;1-26(48)18-29(23-59-3)37(54)44-15-8-7-12-32(46-38(55)30(24-60-4)19-27(2)49)39(56)45-16-10-9-14-43-34(51)13-6-5-11-17-47-35(52)21-33(40(47)57)61-25-28(36(41)53)20-31(50)22-58-42;1-4-32(50)55-19-24-13-11-23(12-14-24)17-27(46)25(9-8-15-41-37(39)54)43-35(52)33(22(2)3)44-29(47)10-6-5-7-16-45-31(49)18-28(36(45)53)57-21-26(34(38)51)42-30(48)20-56-40;1-19-5-7(11(12)17)3-9(15)8(6-20-2)14-10(16)4-18-13/h13-15,17-18,22,40,45-48,50-51,53,57-60H,12,16,19-21,23-39,41-44,64H2,1-11H3,(H,65,72)(H,67,75);15-17,19-20,23,29,33-36,38-39,41,44-47H,13-14,18,21-22,24-28,30-32H2,1-12H3,(H,52,59);28-30,32-33H,5-25,42H2,1-4H3,(H2,41,53)(H,43,51)(H,44,54)(H,45,56)(H,46,55);11-14,22,25-26,28,33H,4-10,15-21,40H2,1-3H3,(H2,38,51)(H,42,48)(H,43,52)(H,44,47)(H3,39,41,54);7-8H,3-6,13H2,1-2H3,(H2,12,17)(H,14,16)/t47-,48-,50?,51-,53+,57-,58?,59-,60+;35-,36-,38+,39-,41+,44-,45-,46-,47+;;25-,26?,28?,33-;/m00.0./s1.
What are the key properties of [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide?
[4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide has a molecular weight of 4257.56 g/mol, XLogP of 11.12, 155 rotatable bonds, 20 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S)-3-[[(2S)-2-[6-[3-[3-amino-2-[(2-aminooxyacetyl)amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-6-(carbamoylamino)-2-oxohexyl]phenyl]methyl propanoate;(2S)-2-[[2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;5-[(2-aminooxyacetyl)amino]-6-methylsulfanyl-2-(methylsulfanylmethyl)-4-oxohexanamide;5-aminooxy-2-[[1-[6-[4-[2,6-bis[[2-(methylsulfanylmethyl)-4-oxopentanoyl]amino]hexanoylamino]butylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylmethyl]-4-oxopentanamide;(2S)-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R,5R)-1-methoxy-2-methyl-3-oxo-6-phenyl-5-(1,3-thiazol-2-yl)hexyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl-[3-(2-propoxyethoxy)propanoyl]amino]butanoyl]amino]butanamide is sourced from PubChem (CID 161374217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).