(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

C201H307N21O49P2S9 — CID 158435923

IUPAC(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OP(=O)(O)O.CCC(=O)CSC(C)(C)CCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OP(=O)(O)O.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)/C(=N/CC(=O)CCOCCOCCOCCN2C(=O)CC(SC)C2=O)c2ccccc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)[C@@H](OC(=O)CCOCCOCCOCCN2C(=O)CC(SC)C2=O)c2ccccc2)cs1)C(C)C
InChIInChI=1S/C51H76N6O11S2.C51H80N5O13PS3.C50H75N5O12S2.C49H76N5O13PS2/c1-10-34(4)39(28-43(60)41-18-14-15-20-55(41)7)50(63)56(8)42(33(2)3)29-44(68-36(6)58)49-54-40(32-70-49)48(62)53-35(5)47(37-16-12-11-13-17-37)52-31-38(59)19-22-65-24-26-67-27-25-66-23-21-57-46(61)30-45(69-9)51(57)64;1-12-32(5)38(28-43(59)41-18-14-15-23-55(41)10)49(62)56(11)42(31(3)4)29-45(68-34(7)57)48-54-40(30-71-48)47(61)52-36(25-33(6)50(63)64)26-35-19-20-44(69-70(65,66)67)39(27-35)53-46(60)21-22-51(8,9)73-72-24-16-17-37(58)13-2;1-10-33(4)37(28-41(57)39-18-14-15-20-53(39)7)49(61)54(8)40(32(2)3)29-42(66-35(6)56)48-52-38(31-69-48)47(60)51-34(5)46(36-16-12-11-13-17-36)67-45(59)19-22-63-24-26-65-27-25-64-23-21-55-44(58)30-43(68-9)50(55)62;1-12-30(5)36(25-41(57)39-16-14-15-21-53(39)10)47(60)54(11)40(29(3)4)26-43(66-32(7)55)46-52-38(28-69-46)45(59)50-34(22-31(6)48(61)62)23-33-17-18-42(67-68(63,64)65)37(24-33)51-44(58)19-20-49(8,9)70-27-35(56)13-2/h11-13,16-17,32-35,39,41-42,44-45H,10,14-15,18-31H2,1-9H3,(H,53,62);19-20,27,30-33,36,38,41-42,45H,12-18,21-26,28-29H2,1-11H3,(H,52,61)(H,53,60)(H,63,64)(H2,65,66,67);11-13,16-17,31-34,37,39-40,42-43,46H,10,14-15,18-30H2,1-9H3,(H,51,60);17-18,24,28-31,34,36,39-40,43H,12-16,19-23,25-27H2,1-11H3,(H,50,59)(H,51,58)(H,61,62)(H2,63,64,65)/b52-47-;;;/t34-,35+,39-,41?,42+,44+,45?;32-,33?,36+,38-,41?,42+,45+;33-,34+,37-,39?,40+,42+,43?,46+;30-,31?,34+,36-,39?,40+,43+/m0000/s1
InChIKeyHCFJCTFCRZWNFQ-RQEFWLLOSA-N
MW4152.32 g/mol
LogP29.04
Rot. Bonds122

About (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate

(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (PubChem CID 158435923) has the molecular formula C201H307N21O49P2S9 and a molecular weight of 4152.32 g/mol. Its IUPAC name is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.

Molecular Properties

Compound Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
PubChem CID158435923
Molecular FormulaC201H307N21O49P2S9
Molecular Weight4152.32 g/mol
Exact Mass4148.91
IUPAC Name(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate
SMILESCCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OP(=O)(O)O.CCC(=O)CSC(C)(C)CCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OP(=O)(O)O.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)/C(=N/CC(=O)CCOCCOCCOCCN2C(=O)CC(SC)C2=O)c2ccccc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)[C@@H](OC(=O)CCOCCOCCOCCN2C(=O)CC(SC)C2=O)c2ccccc2)cs1)C(C)C
InChIInChI=1S/C51H76N6O11S2.C51H80N5O13PS3.C50H75N5O12S2.C49H76N5O13PS2/c1-10-34(4)39(28-43(60)41-18-14-15-20-55(41)7)50(63)56(8)42(33(2)3)29-44(68-36(6)58)49-54-40(32-70-49)48(62)53-35(5)47(37-16-12-11-13-17-37)52-31-38(59)19-22-65-24-26-67-27-25-66-23-21-57-46(61)30-45(69-9)51(57)64;1-12-32(5)38(28-43(59)41-18-14-15-23-55(41)10)49(62)56(11)42(31(3)4)29-45(68-34(7)57)48-54-40(30-71-48)47(61)52-36(25-33(6)50(63)64)26-35-19-20-44(69-70(65,66)67)39(27-35)53-46(60)21-22-51(8,9)73-72-24-16-17-37(58)13-2;1-10-33(4)37(28-41(57)39-18-14-15-20-53(39)7)49(61)54(8)40(32(2)3)29-42(66-35(6)56)48-52-38(31-69-48)47(60)51-34(5)46(36-16-12-11-13-17-36)67-45(59)19-22-63-24-26-65-27-25-64-23-21-55-44(58)30-43(68-9)50(55)62;1-12-30(5)36(25-41(57)39-16-14-15-21-53(39)10)47(60)54(11)40(29(3)4)26-43(66-32(7)55)46-52-38(28-69-46)45(59)50-34(22-31(6)48(61)62)23-33-17-18-42(67-68(63,64)65)37(24-33)51-44(58)19-20-49(8,9)70-27-35(56)13-2/h11-13,16-17,32-35,39,41-42,44-45H,10,14-15,18-31H2,1-9H3,(H,53,62);19-20,27,30-33,36,38,41-42,45H,12-18,21-26,28-29H2,1-11H3,(H,52,61)(H,53,60)(H,63,64)(H2,65,66,67);11-13,16-17,31-34,37,39-40,42-43,46H,10,14-15,18-30H2,1-9H3,(H,51,60);17-18,24,28-31,34,36,39-40,43H,12-16,19-23,25-27H2,1-11H3,(H,50,59)(H,51,58)(H,61,62)(H2,63,64,65)/b52-47-;;;/t34-,35+,39-,41?,42+,44+,45?;32-,33?,36+,38-,41?,42+,45+;33-,34+,37-,39?,40+,42+,43?,46+;30-,31?,34+,36-,39?,40+,43+/m0000/s1
InChIKeyHCFJCTFCRZWNFQ-RQEFWLLOSA-N
XLogP29.04
TPSA921.97 Ų
H-Bond Donors12
H-Bond Acceptors61
Rotatable Bonds122
Heavy Atoms282
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004152.32
LogP ≤ 529.04
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1061

Analyze (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate with MolForge

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Launch Full Analysis

Related Compounds

6-[1-[2-[2-[2-[2-[3-[5-[(2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-4-carboxypentyl]-2-phosphonooxyanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexan-3-ylideneazanium;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]disulfanyl]butanoylamino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[5-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)pentanoylamino]-4-phosphonooxyphenyl]pentanoic acid;[(1R,3R)-1-[4-[[(2R,5S)-9-amino-5-[[(2S)-1-[4-[4-methyl-4-[[4-(methylamino)-4-oxobutyl]disulfanyl]pentanoyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-3-oxo-1-phenylsulfanylnonan-2-yl]-methylcarbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 159317071
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382035
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[4-[(2-methyl-5-oxoheptan-2-yl)disulfanyl]butanoylamino]-4-sulfooxyphenyl]pentanoic acid
CID 161388334
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-4-phosphonooxyphenyl]-2-methylpentanoic acid
CID 159382029
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-5-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-phosphonooxycarbonyloxyphenyl]-2-methylpentanoic acid
CID 160628431
(4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-[4-(pyridin-2-yldisulfanyl)butanoylamino]phenyl]pentanoic acid
CID 129195195
[(1R,3R)-1-[4-[[(2R)-1-[4-hydroxy-3-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]phenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl] acetate
CID 158419459
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-phosphonooxy-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 129195669
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-[(2R)-1-methylpiperidin-2-yl]-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-(phosphonooxymethoxy)-3-(4-sulfanylbutanoylamino)phenyl]pentanoic acid
CID 161270833
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S)-2-butan-2-yl-5-(dimethylamino)-5-methyl-4-oxohexanoyl]-methylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[(dimethylamino)methoxy]-3-[[(7S)-11-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-7-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanoylamino]-6-oxoundecanoyl]amino]phenyl]-2-methylpentanoic acid
CID 158846059
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[4-methyl-3-[4-[[4-oxo-2-[4-(3-propoxypropanoylamino)butyl]hexanoyl]amino]butanoylamino]phenyl]pentanoic acid
CID 162210941
(2S,4R)-4-[[2-[(1R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 158927688

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The IUPAC name of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate (CID 158435923) is (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate.
What is the SMILES notation for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The canonical SMILES for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is CCC(=O)CCCSSC(C)(C)CCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OP(=O)(O)O.CCC(=O)CSC(C)(C)CCC(=O)Nc1cc(C[C@@H](CC(C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1OP(=O)(O)O.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)/C(=N/CC(=O)CCOCCOCCOCCN2C(=O)CC(SC)C2=O)c2ccccc2)cs1)C(C)C.CC[C@H](C)[C@H](CC(=O)C1CCCCN1C)C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@H](C)[C@@H](OC(=O)CCOCCOCCOCCN2C(=O)CC(SC)C2=O)c2ccccc2)cs1)C(C)C.
What is the InChIKey of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
The InChIKey is HCFJCTFCRZWNFQ-RQEFWLLOSA-N. The full InChI is InChI=1S/C51H76N6O11S2.C51H80N5O13PS3.C50H75N5O12S2.C49H76N5O13PS2/c1-10-34(4)39(28-43(60)41-18-14-15-20-55(41)7)50(63)56(8)42(33(2)3)29-44(68-36(6)58)49-54-40(32-70-49)48(62)53-35(5)47(37-16-12-11-13-17-37)52-31-38(59)19-22-65-24-26-67-27-25-66-23-21-57-46(61)30-45(69-9)51(57)64;1-12-32(5)38(28-43(59)41-18-14-15-23-55(41)10)49(62)56(11)42(31(3)4)29-45(68-34(7)57)48-54-40(30-71-48)47(61)52-36(25-33(6)50(63)64)26-35-19-20-44(69-70(65,66)67)39(27-35)53-46(60)21-22-51(8,9)73-72-24-16-17-37(58)13-2;1-10-33(4)37(28-41(57)39-18-14-15-20-53(39)7)49(61)54(8)40(32(2)3)29-42(66-35(6)56)48-52-38(31-69-48)47(60)51-34(5)46(36-16-12-11-13-17-36)67-45(59)19-22-63-24-26-65-27-25-64-23-21-55-44(58)30-43(68-9)50(55)62;1-12-30(5)36(25-41(57)39-16-14-15-21-53(39)10)47(60)54(11)40(29(3)4)26-43(66-32(7)55)46-52-38(28-69-46)45(59)50-34(22-31(6)48(61)62)23-33-17-18-42(67-68(63,64)65)37(24-33)51-44(58)19-20-49(8,9)70-27-35(56)13-2/h11-13,16-17,32-35,39,41-42,44-45H,10,14-15,18-31H2,1-9H3,(H,53,62);19-20,27,30-33,36,38,41-42,45H,12-18,21-26,28-29H2,1-11H3,(H,52,61)(H,53,60)(H,63,64)(H2,65,66,67);11-13,16-17,31-34,37,39-40,42-43,46H,10,14-15,18-30H2,1-9H3,(H,51,60);17-18,24,28-31,34,36,39-40,43H,12-16,19-23,25-27H2,1-11H3,(H,50,59)(H,51,58)(H,61,62)(H2,63,64,65)/b52-47-;;;/t34-,35+,39-,41?,42+,44+,45?;32-,33?,36+,38-,41?,42+,45+;33-,34+,37-,39?,40+,42+,43?,46+;30-,31?,34+,36-,39?,40+,43+/m0000/s1.
What are the key properties of (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate?
(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate has a molecular weight of 4152.32 g/mol, XLogP of 29.04, 122 rotatable bonds, 12 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(2-oxobutylsulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;(4R)-4-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-2-methyl-5-[3-[[4-methyl-4-(4-oxohexyldisulfanyl)pentanoyl]amino]-4-phosphonooxyphenyl]pentanoic acid;[(1S,2R)-2-[[2-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl]-1,3-thiazole-4-carbonyl]amino]-1-phenylpropyl] 3-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoate;[(1R,3R)-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]-1-[4-[[(2R)-1-[4-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]-2-oxobutyl]imino-1-phenylpropan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate is sourced from PubChem (CID 158435923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).