(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid

C180H297N31O59S2 — CID 159830064

IUPAC(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
SMILESCCCCC[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(N)=O)CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](CO)NC(=O)C(CC(=O)[C@@H](C)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C(=O)N[C@H](CCC(=O)O)C(=O)C[C@@H](C)C(N)=O)[C@@H](C)O.CCCCC[C@H](CC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)C(NC(=O)[C@@H](CO)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](C(=O)C[C@@H](C)C(N)=O)C(C)C
InChIInChI=1S/C93H149N15O31S.C87H148N16O28S/c1-7-8-9-15-66(74(116)42-54(3)87(128)105-69(49-81(97)122)77(119)48-65(57(6)111)91(132)104-68(24-27-84(125)126)73(115)41-53(2)86(98)127)102-90(131)61(43-58-18-21-62(112)22-19-58)44-63(113)50-100-88(129)60(20-25-79(95)120)46-75(117)67(23-26-80(96)121)103-89(130)59(14-12-13-29-94)45-76(118)70(51-109)106-92(133)64(56(5)110)47-72(114)55(4)101-83(124)28-31-135-33-35-137-37-39-139-40-38-138-36-34-136-32-30-99-82(123)17-11-10-16-78-85-71(52-140-78)107-93(134)108-85;1-8-9-10-18-56(82(121)95-57(19-13-15-29-88)65(107)25-27-73(114)93-60(47-75(116)117)66(108)44-53(5)80(119)98-61(48-104)67(109)45-54(6)81(120)100-76(51(2)3)69(111)43-52(4)79(91)118)46-68(110)58(20-14-16-30-89)96-84(123)64-21-17-32-103(64)86(125)59(24-26-71(90)112)97-85(124)77(55(7)106)101-83(122)62(49-105)94-74(115)28-33-127-35-37-129-39-41-131-42-40-130-38-36-128-34-31-92-72(113)23-12-11-22-70-78-63(50-132-70)99-87(126)102-78/h18-19,21-22,53-57,59-61,64-71,78,85,109-112H,7-17,20,23-52,94H2,1-6H3,(H2,95,120)(H2,96,121)(H2,97,122)(H2,98,127)(H,99,123)(H,100,129)(H,101,124)(H,102,131)(H,103,130)(H,104,132)(H,105,128)(H,106,133)(H,125,126)(H2,107,108,134);51-64,70,76-78,104-106H,8-50,88-89H2,1-7H3,(H2,90,112)(H2,91,118)(H,92,113)(H,93,114)(H,94,115)(H,95,121)(H,96,123)(H,97,124)(H,98,119)(H,100,120)(H,101,122)(H,116,117)(H2,99,102,126)/t53-,54-,55-,56+,57-,59-,60-,61-,64?,65?,66-,67-,68-,69+,70-,71-,78+,85-;52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64+,70+,76-,77?,78-/m11/s1
InChIKeyNNIRRDKKKUDYRY-GIUDZKOLSA-N
MW3903.65 g/mol
LogP-5.45
Rot. Bonds158

About (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid

(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid (PubChem CID 159830064) has the molecular formula C180H297N31O59S2 and a molecular weight of 3903.65 g/mol. Its IUPAC name is (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
PubChem CID159830064
Molecular FormulaC180H297N31O59S2
Molecular Weight3903.65 g/mol
Exact Mass3901.06
IUPAC Name(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
SMILESCCCCC[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(N)=O)CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](CO)NC(=O)C(CC(=O)[C@@H](C)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C(=O)N[C@H](CCC(=O)O)C(=O)C[C@@H](C)C(N)=O)[C@@H](C)O.CCCCC[C@H](CC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)C(NC(=O)[C@@H](CO)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](C(=O)C[C@@H](C)C(N)=O)C(C)C
InChIInChI=1S/C93H149N15O31S.C87H148N16O28S/c1-7-8-9-15-66(74(116)42-54(3)87(128)105-69(49-81(97)122)77(119)48-65(57(6)111)91(132)104-68(24-27-84(125)126)73(115)41-53(2)86(98)127)102-90(131)61(43-58-18-21-62(112)22-19-58)44-63(113)50-100-88(129)60(20-25-79(95)120)46-75(117)67(23-26-80(96)121)103-89(130)59(14-12-13-29-94)45-76(118)70(51-109)106-92(133)64(56(5)110)47-72(114)55(4)101-83(124)28-31-135-33-35-137-37-39-139-40-38-138-36-34-136-32-30-99-82(123)17-11-10-16-78-85-71(52-140-78)107-93(134)108-85;1-8-9-10-18-56(82(121)95-57(19-13-15-29-88)65(107)25-27-73(114)93-60(47-75(116)117)66(108)44-53(5)80(119)98-61(48-104)67(109)45-54(6)81(120)100-76(51(2)3)69(111)43-52(4)79(91)118)46-68(110)58(20-14-16-30-89)96-84(123)64-21-17-32-103(64)86(125)59(24-26-71(90)112)97-85(124)77(55(7)106)101-83(122)62(49-105)94-74(115)28-33-127-35-37-129-39-41-131-42-40-130-38-36-128-34-31-92-72(113)23-12-11-22-70-78-63(50-132-70)99-87(126)102-78/h18-19,21-22,53-57,59-61,64-71,78,85,109-112H,7-17,20,23-52,94H2,1-6H3,(H2,95,120)(H2,96,121)(H2,97,122)(H2,98,127)(H,99,123)(H,100,129)(H,101,124)(H,102,131)(H,103,130)(H,104,132)(H,105,128)(H,106,133)(H,125,126)(H2,107,108,134);51-64,70,76-78,104-106H,8-50,88-89H2,1-7H3,(H2,90,112)(H2,91,118)(H,92,113)(H,93,114)(H,94,115)(H,95,121)(H,96,123)(H,97,124)(H,98,119)(H,100,120)(H,101,122)(H,116,117)(H2,99,102,126)/t53-,54-,55-,56+,57-,59-,60-,61-,64?,65?,66-,67-,68-,69+,70-,71-,78+,85-;52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64+,70+,76-,77?,78-/m11/s1
InChIKeyNNIRRDKKKUDYRY-GIUDZKOLSA-N
XLogP-5.45
TPSA1447.22 Ų
H-Bond Donors39
H-Bond Acceptors62
Rotatable Bonds158
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003903.65
LogP ≤ 5-5.45
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1062

Analyze (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid with MolForge

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Related Compounds

(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aS,4R,6aR)-2-oxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
CID 163806244
5-[[6-amino-1-[[1-[[2-[[6-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[5-amino-1-[[1-[[1-[[6-amino-1-[[1-[[1-[[1-[[1-[[4-amino-1-[[1-[[1-[2-[[1-[[1-[[1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-[[6-amino-2-[[2-[[6-amino-2-[[5-carbamimidamido-2-[[2-[[2-[[3-carboxy-2-[[2-[[4-methyl-2-[[4-methyl-2-[3-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentanoyl]amino]pentanoyl]amino]acetyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603938
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 155532025
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid;hydrochloride
CID 155568589
(4S)-4-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(3,4-difluorophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-3-cyclobutyl-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxononan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 137331386
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]-3-hydroxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S,3S)-1-[[2-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid;2,2,2-trifluoroacetic acid
CID 166603936
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 137331454
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-ethoxy-4-oxohexyl)pentanamide;(3S,6S)-6-[[(2S,5S,6R)-5-[[(2S)-1-[(2S)-2-[[(2R,5S)-5-[[(2S,5S)-5-amino-2-(carboxymethyl)-4-oxo-6-phenylhexanoyl]amino]-7-carboxy-2-[(4-hydroxyphenyl)methyl]-4-oxoheptanoyl]amino]-3-carboxypropanoyl]-4-azidopyrrolidine-2-carbonyl]amino]-2-[(2R)-butan-2-yl]-6-hydroxy-4-oxoheptanoyl]amino]-3-[[(2S,5R)-1-hydroxy-5-[(4-hydroxyphenyl)methyl]-3,6-dioxo-6-(propylamino)hexan-2-yl]carbamoyl]-5-oxononanedioic acid
CID 161117555
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 171689236
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]acetyl]amino]acetyl]amino]-4-amino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phosphonooxypropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 24809040
(4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-6-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-2-(2-carboxyethyl)-5-[5-(4-methyl-2-oxo-1-pyridinyl)-2-oxopentyl]sulfanyl-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
CID 167536428
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-amino-4-oxobutanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 134144215

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?
The IUPAC name of (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid (CID 159830064) is (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid.
What is the SMILES notation for (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?
The canonical SMILES for (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid is CCCCC[C@@H](NC(=O)[C@@H](CC(=O)CNC(=O)[C@H](CCC(N)=O)CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CCCCN)CC(=O)[C@@H](CO)NC(=O)C(CC(=O)[C@@H](C)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)Cc1ccc(O)cc1)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CC(C(=O)N[C@H](CCC(=O)O)C(=O)C[C@@H](C)C(N)=O)[C@@H](C)O.CCCCC[C@H](CC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCC(N)=O)NC(=O)C(NC(=O)[C@@H](CO)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2NC(=O)N[C@@H]12)[C@H](C)O)C(=O)N[C@H](CCCCN)C(=O)CCC(=O)N[C@H](CC(=O)O)C(=O)C[C@@H](C)C(=O)N[C@H](CO)C(=O)C[C@@H](C)C(=O)N[C@@H](C(=O)C[C@@H](C)C(N)=O)C(C)C.
What is the InChIKey of (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?
The InChIKey is NNIRRDKKKUDYRY-GIUDZKOLSA-N. The full InChI is InChI=1S/C93H149N15O31S.C87H148N16O28S/c1-7-8-9-15-66(74(116)42-54(3)87(128)105-69(49-81(97)122)77(119)48-65(57(6)111)91(132)104-68(24-27-84(125)126)73(115)41-53(2)86(98)127)102-90(131)61(43-58-18-21-62(112)22-19-58)44-63(113)50-100-88(129)60(20-25-79(95)120)46-75(117)67(23-26-80(96)121)103-89(130)59(14-12-13-29-94)45-76(118)70(51-109)106-92(133)64(56(5)110)47-72(114)55(4)101-83(124)28-31-135-33-35-137-37-39-139-40-38-138-36-34-136-32-30-99-82(123)17-11-10-16-78-85-71(52-140-78)107-93(134)108-85;1-8-9-10-18-56(82(121)95-57(19-13-15-29-88)65(107)25-27-73(114)93-60(47-75(116)117)66(108)44-53(5)80(119)98-61(48-104)67(109)45-54(6)81(120)100-76(51(2)3)69(111)43-52(4)79(91)118)46-68(110)58(20-14-16-30-89)96-84(123)64-21-17-32-103(64)86(125)59(24-26-71(90)112)97-85(124)77(55(7)106)101-83(122)62(49-105)94-74(115)28-33-127-35-37-129-39-41-131-42-40-130-38-36-128-34-31-92-72(113)23-12-11-22-70-78-63(50-132-70)99-87(126)102-78/h18-19,21-22,53-57,59-61,64-71,78,85,109-112H,7-17,20,23-52,94H2,1-6H3,(H2,95,120)(H2,96,121)(H2,97,122)(H2,98,127)(H,99,123)(H,100,129)(H,101,124)(H,102,131)(H,103,130)(H,104,132)(H,105,128)(H,106,133)(H,125,126)(H2,107,108,134);51-64,70,76-78,104-106H,8-50,88-89H2,1-7H3,(H2,90,112)(H2,91,118)(H,92,113)(H,93,114)(H,94,115)(H,95,121)(H,96,123)(H,97,124)(H,98,119)(H,100,120)(H,101,122)(H,116,117)(H2,99,102,126)/t53-,54-,55-,56+,57-,59-,60-,61-,64?,65?,66-,67-,68-,69+,70-,71-,78+,85-;52-,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64+,70+,76-,77?,78-/m11/s1.
What are the key properties of (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid?
(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid has a molecular weight of 3903.65 g/mol, XLogP of -5.45, 158 rotatable bonds, 39 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid is sourced from PubChem (CID 159830064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).