4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane

C183H292N18O36 — CID 158481452

IUPAC4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
SMILESC.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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CC1CCC(C(=O)O)CC1)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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CC1CCC(C(=O)ON2C(=O)CCC2=O)CC1)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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C.NC1CCC(C(=O)OCc2ccccc2)CC1.O=C1CCC(=O)N1O
InChIInChI=1S/C59H90N6O12.C55H87N5O10.C47H75N5O9.C14H19NO2.C4H5NO3.4CH4/c1-12-37(6)55(50(75-10)33-53(71)64-28-16-20-47(64)56(76-11)38(7)48(67)31-41(57(60)72)30-42-34-61-46-19-14-13-18-44(42)46)63(9)58(73)45(35(2)3)32-49(68)54(36(4)5)62(8)27-15-17-43(66)29-39-21-23-40(24-22-39)59(74)77-65-51(69)25-26-52(65)70;1-12-35(6)51(59(9)54(66)43(33(2)3)30-47(63)50(34(4)5)58(8)25-15-17-41(61)27-37-21-23-38(24-22-37)55(67)68)48(69-10)31-49(64)60-26-16-20-45(60)52(70-11)36(7)46(62)29-39(53(56)65)28-40-32-57-44-19-14-13-18-42(40)44;1-12-30(6)44(51(9)47(59)35(28(2)3)25-39(54)43(29(4)5)50(8)21-16-20-42(56)57)40(60-10)26-41(55)52-22-15-19-37(52)45(61-11)31(7)38(53)24-32(46(48)58)23-33-27-49-36-18-14-13-17-34(33)36;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;6-3-1-2-4(7)5(3)8;;;;/h13-14,18-19,34-41,45,47,50,54-56,61H,12,15-17,20-33H2,1-11H3,(H2,60,72);13-14,18-19,32-39,43,45,48,50-52,57H,12,15-17,20-31H2,1-11H3,(H2,56,65)(H,67,68);13-14,17-18,27-32,35,37,40,43-45,49H,12,15-16,19-26H2,1-11H3,(H2,48,58)(H,56,57);1-5,12-13H,6-10,15H2;8H,1-2H2;4*1H4/t37-,38-,39?,40?,41+,45-,47-,50+,54-,55-,56+;35-,36-,37?,38?,39+,43-,45-,48+,50-,51-,52+;30-,31-,32+,35-,37-,40+,43-,44-,45+;;;;;;/m000....../s1
InChIKeyHHOJKXCJLGNEQT-OEVFLRNBSA-N
MW3320.44 g/mol
LogP24.60
Rot. Bonds91

About 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane

4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane (PubChem CID 158481452) has the molecular formula C183H292N18O36 and a molecular weight of 3320.44 g/mol. Its IUPAC name is 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane.

Molecular Properties

Compound Name4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
PubChem CID158481452
Molecular FormulaC183H292N18O36
Molecular Weight3320.44 g/mol
Exact Mass3318.16
IUPAC Name4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane
SMILESC.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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CC1CCC(C(=O)O)CC1)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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CC1CCC(C(=O)ON2C(=O)CCC2=O)CC1)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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C.NC1CCC(C(=O)OCc2ccccc2)CC1.O=C1CCC(=O)N1O
InChIInChI=1S/C59H90N6O12.C55H87N5O10.C47H75N5O9.C14H19NO2.C4H5NO3.4CH4/c1-12-37(6)55(50(75-10)33-53(71)64-28-16-20-47(64)56(76-11)38(7)48(67)31-41(57(60)72)30-42-34-61-46-19-14-13-18-44(42)46)63(9)58(73)45(35(2)3)32-49(68)54(36(4)5)62(8)27-15-17-43(66)29-39-21-23-40(24-22-39)59(74)77-65-51(69)25-26-52(65)70;1-12-35(6)51(59(9)54(66)43(33(2)3)30-47(63)50(34(4)5)58(8)25-15-17-41(61)27-37-21-23-38(24-22-37)55(67)68)48(69-10)31-49(64)60-26-16-20-45(60)52(70-11)36(7)46(62)29-39(53(56)65)28-40-32-57-44-19-14-13-18-42(40)44;1-12-30(6)44(51(9)47(59)35(28(2)3)25-39(54)43(29(4)5)50(8)21-16-20-42(56)57)40(60-10)26-41(55)52-22-15-19-37(52)45(61-11)31(7)38(53)24-32(46(48)58)23-33-27-49-36-18-14-13-17-34(33)36;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;6-3-1-2-4(7)5(3)8;;;;/h13-14,18-19,34-41,45,47,50,54-56,61H,12,15-17,20-33H2,1-11H3,(H2,60,72);13-14,18-19,32-39,43,45,48,50-52,57H,12,15-17,20-31H2,1-11H3,(H2,56,65)(H,67,68);13-14,17-18,27-32,35,37,40,43-45,49H,12,15-16,19-26H2,1-11H3,(H2,48,58)(H,56,57);1-5,12-13H,6-10,15H2;8H,1-2H2;4*1H4/t37-,38-,39?,40?,41+,45-,47-,50+,54-,55-,56+;35-,36-,37?,38?,39+,43-,45-,48+,50-,51-,52+;30-,31-,32+,35-,37-,40+,43-,44-,45+;;;;;;/m000....../s1
InChIKeyHHOJKXCJLGNEQT-OEVFLRNBSA-N
XLogP24.60
TPSA748.37 Ų
H-Bond Donors10
H-Bond Acceptors38
Rotatable Bonds91
Heavy Atoms237
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003320.44
LogP ≤ 524.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1038

Analyze 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane?
The IUPAC name of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane (CID 158481452) is 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane.
What is the SMILES notation for 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane?
The canonical SMILES for 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane is 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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CC1CCC(C(=O)O)CC1)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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)CC1CCC(C(=O)ON2C(=O)CCC2=O)CC1)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)C[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)CCCC(=O)O)C(C)C.NC1CCC(C(=O)OCc2ccccc2)CC1.O=C1CCC(=O)N1O.
What is the InChIKey of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane?
The InChIKey is HHOJKXCJLGNEQT-OEVFLRNBSA-N. The full InChI is InChI=1S/C59H90N6O12.C55H87N5O10.C47H75N5O9.C14H19NO2.C4H5NO3.4CH4/c1-12-37(6)55(50(75-10)33-53(71)64-28-16-20-47(64)56(76-11)38(7)48(67)31-41(57(60)72)30-42-34-61-46-19-14-13-18-44(42)46)63(9)58(73)45(35(2)3)32-49(68)54(36(4)5)62(8)27-15-17-43(66)29-39-21-23-40(24-22-39)59(74)77-65-51(69)25-26-52(65)70;1-12-35(6)51(59(9)54(66)43(33(2)3)30-47(63)50(34(4)5)58(8)25-15-17-41(61)27-37-21-23-38(24-22-37)55(67)68)48(69-10)31-49(64)60-26-16-20-45(60)52(70-11)36(7)46(62)29-39(53(56)65)28-40-32-57-44-19-14-13-18-42(40)44;1-12-30(6)44(51(9)47(59)35(28(2)3)25-39(54)43(29(4)5)50(8)21-16-20-42(56)57)40(60-10)26-41(55)52-22-15-19-37(52)45(61-11)31(7)38(53)24-32(46(48)58)23-33-27-49-36-18-14-13-17-34(33)36;15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11;6-3-1-2-4(7)5(3)8;;;;/h13-14,18-19,34-41,45,47,50,54-56,61H,12,15-17,20-33H2,1-11H3,(H2,60,72);13-14,18-19,32-39,43,45,48,50-52,57H,12,15-17,20-31H2,1-11H3,(H2,56,65)(H,67,68);13-14,17-18,27-32,35,37,40,43-45,49H,12,15-16,19-26H2,1-11H3,(H2,48,58)(H,56,57);1-5,12-13H,6-10,15H2;8H,1-2H2;4*1H4/t37-,38-,39?,40?,41+,45-,47-,50+,54-,55-,56+;35-,36-,37?,38?,39+,43-,45-,48+,50-,51-,52+;30-,31-,32+,35-,37-,40+,43-,44-,45+;;;;;;/m000....../s1.
What are the key properties of 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane?
4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane has a molecular weight of 3320.44 g/mol, XLogP of 24.60, 91 rotatable bonds, 10 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]butanoic acid;4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylic acid;benzyl 4-aminocyclohexane-1-carboxylate;(2,5-dioxopyrrolidin-1-yl) 4-[5-[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5R)-6-amino-5-(1H-indol-3-ylmethyl)-1-methoxy-2-methyl-3,6-dioxohexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]-2-oxopentyl]cyclohexane-1-carboxylate;1-hydroxypyrrolidine-2,5-dione;methane is sourced from PubChem (CID 158481452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).