tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C158H228N18O34 — CID 158238070

IUPACtert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N2C(=O)C=CC2=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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1)C(C)C.O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C54H78N6O11.C50H70N6O11.C43H73N5O8.C11H7NO4/c1-15-34(6)47(58(12)52(67)45(32(2)3)56-50(65)46(33(4)5)57(11)51(66)37-23-25-38(26-24-37)60-42(61)27-28-43(60)62)41(69-13)31-44(63)59-29-19-22-40(59)48(70-14)35(7)49(64)55-39(53(68)71-54(8,9)10)30-36-20-17-16-18-21-36;1-12-31(6)44(38(66-10)28-41(59)55-26-16-19-37(55)45(67-11)32(7)46(60)51-36(50(64)65)27-33-17-14-13-15-18-33)54(9)49(63)42(29(2)3)52-47(61)43(30(4)5)53(8)48(62)34-20-22-35(23-21-34)56-39(57)24-25-40(56)58;1-15-28(6)37(47(12)41(52)36(27(4)5)46-40(51)35(44-11)26(2)3)33(54-13)25-34(49)48-23-19-22-32(48)38(55-14)29(7)39(50)45-31(42(53)56-43(8,9)10)24-30-20-17-16-18-21-30;13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h16-18,20-21,23-28,32-35,39-41,45-48H,15,19,22,29-31H2,1-14H3,(H,55,64)(H,56,65);13-15,17-18,20-25,29-32,36-38,42-45H,12,16,19,26-28H2,1-11H3,(H,51,60)(H,52,61)(H,64,65);16-18,20-21,26-29,31-33,35-38,44H,15,19,22-25H2,1-14H3,(H,45,50)(H,46,51);1-6H,(H,15,16)/t34-,35+,39-,40-,41+,45-,46-,47-,48+;31-,32+,36-,37-,38+,42-,43-,44-,45+;28-,29+,31-,32-,33+,35-,36-,37-,38+;/m000./s1
InChIKeyGFFCYSXTLTUTPX-NYBXKMAWSA-N
MW2923.65 g/mol
LogP14.60
Rot. Bonds69

About tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 158238070) has the molecular formula C158H228N18O34 and a molecular weight of 2923.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID158238070
Molecular FormulaC158H228N18O34
Molecular Weight2923.65 g/mol
Exact Mass2921.67
IUPAC Nametert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N2C(=O)C=CC2=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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1)C(C)C.O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C54H78N6O11.C50H70N6O11.C43H73N5O8.C11H7NO4/c1-15-34(6)47(58(12)52(67)45(32(2)3)56-50(65)46(33(4)5)57(11)51(66)37-23-25-38(26-24-37)60-42(61)27-28-43(60)62)41(69-13)31-44(63)59-29-19-22-40(59)48(70-14)35(7)49(64)55-39(53(68)71-54(8,9)10)30-36-20-17-16-18-21-36;1-12-31(6)44(38(66-10)28-41(59)55-26-16-19-37(55)45(67-11)32(7)46(60)51-36(50(64)65)27-33-17-14-13-15-18-33)54(9)49(63)42(29(2)3)52-47(61)43(30(4)5)53(8)48(62)34-20-22-35(23-21-34)56-39(57)24-25-40(56)58;1-15-28(6)37(47(12)41(52)36(27(4)5)46-40(51)35(44-11)26(2)3)33(54-13)25-34(49)48-23-19-22-32(48)38(55-14)29(7)39(50)45-31(42(53)56-43(8,9)10)24-30-20-17-16-18-21-30;13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h16-18,20-21,23-28,32-35,39-41,45-48H,15,19,22,29-31H2,1-14H3,(H,55,64)(H,56,65);13-15,17-18,20-25,29-32,36-38,42-45H,12,16,19,26-28H2,1-11H3,(H,51,60)(H,52,61)(H,64,65);16-18,20-21,26-29,31-33,35-38,44H,15,19,22-25H2,1-14H3,(H,45,50)(H,46,51);1-6H,(H,15,16)/t34-,35+,39-,40-,41+,45-,46-,47-,48+;31-,32+,36-,37-,38+,42-,43-,44-,45+;28-,29+,31-,32-,33+,35-,36-,37-,38+;/m000./s1
InChIKeyGFFCYSXTLTUTPX-NYBXKMAWSA-N
XLogP14.60
TPSA643.83 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds69
Heavy Atoms210
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002923.65
LogP ≤ 514.60
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Analyze tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

MC-VC-Pab-mmaf
CID 76372040
[4-[5-[[5-(carbamoylamino)-2-[[2-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]-2-oxopentyl]phenyl]methyl N-[1-[[1-[[1-[2-(6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl)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;[4-[[2-[3-(carbamoylamino)propyl]-5-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[1-[[1-[[1-[2-(6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl)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]-methylamino]-4-oxobutyl]carbamate
CID 158515061
CID 159682616
CID 159682616
CID 160211289
CID 160211289
CID 160386090
CID 160386090
[4-[5-[[2-[3-(carbamoylamino)propyl]-5-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]-2-oxopentyl]phenyl]methyl N-[1-[[1-[[1-[2-(6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl)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;[4-[[2-[3-(carbamoylamino)propyl]-5-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[4-[[1-[[1-[[1-[2-(6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl)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]-methylamino]-4-oxobutyl]carbamate
CID 160833526
CID 161007175
CID 161007175
CID 161134321
CID 161134321
Mc-Phe-Lys-PAB-MMAE
CID 44633593
MC-Val-Cit-PAB-MMAF
CID 56597792
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoyl-methylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 57587882
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 57683986

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 158238070) is tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N2C(=O)C=CC2=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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)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)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)c1ccc(N2C(=O)C=CC2=O)cc1)C(C)C.O=C(O)c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is GFFCYSXTLTUTPX-NYBXKMAWSA-N. The full InChI is InChI=1S/C54H78N6O11.C50H70N6O11.C43H73N5O8.C11H7NO4/c1-15-34(6)47(58(12)52(67)45(32(2)3)56-50(65)46(33(4)5)57(11)51(66)37-23-25-38(26-24-37)60-42(61)27-28-43(60)62)41(69-13)31-44(63)59-29-19-22-40(59)48(70-14)35(7)49(64)55-39(53(68)71-54(8,9)10)30-36-20-17-16-18-21-36;1-12-31(6)44(38(66-10)28-41(59)55-26-16-19-37(55)45(67-11)32(7)46(60)51-36(50(64)65)27-33-17-14-13-15-18-33)54(9)49(63)42(29(2)3)52-47(61)43(30(4)5)53(8)48(62)34-20-22-35(23-21-34)56-39(57)24-25-40(56)58;1-15-28(6)37(47(12)41(52)36(27(4)5)46-40(51)35(44-11)26(2)3)33(54-13)25-34(49)48-23-19-22-32(48)38(55-14)29(7)39(50)45-31(42(53)56-43(8,9)10)24-30-20-17-16-18-21-30;13-9-5-6-10(14)12(9)8-3-1-7(2-4-8)11(15)16/h16-18,20-21,23-28,32-35,39-41,45-48H,15,19,22,29-31H2,1-14H3,(H,55,64)(H,56,65);13-15,17-18,20-25,29-32,36-38,42-45H,12,16,19,26-28H2,1-11H3,(H,51,60)(H,52,61)(H,64,65);16-18,20-21,26-29,31-33,35-38,44H,15,19,22-25H2,1-14H3,(H,45,50)(H,46,51);1-6H,(H,15,16)/t34-,35+,39-,40-,41+,45-,46-,47-,48+;31-,32+,36-,37-,38+,42-,43-,44-,45+;28-,29+,31-,32-,33+,35-,36-,37-,38+;/m000./s1.
What are the key properties of tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 2923.65 g/mol, XLogP of 14.60, 69 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;tert-butyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate;4-(2,5-dioxopyrrol-1-yl)benzoic acid;(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 158238070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).