Acthrel
C205H339N59O63S — CID 91937073
View drug profile → corticorelin ovineData last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIInChI=1S/C205H339N59O63S/c1-30-104(21)159(198(322)225-106(23)163(214)287)259-193(317)142(87-157(285)286)253-184(308)132(77-99(11)12)246-182(306)130(75-97(7)8)244-172(296)117(46-36-38-67-207)231-170(294)118(47-39-68-221-204(215)216)233-189(313)139(84-151(213)274)251-194(318)143(91-266)256-188(312)137(82-113-88-219-93-223-113)241-165(289)108(25)227-169(293)120(51-58-147(209)270)234-173(297)121(52-59-148(210)271)229-164(288)107(24)228-179(303)128(73-95(3)4)243-176(300)123(54-61-150(212)273)236-190(314)140(85-155(281)282)242-166(290)109(26)226-168(292)116(45-35-37-66-206)239-200(324)161(110(27)268)261-178(302)126(65-72-328-29)238-174(298)124(55-62-152(275)276)237-181(305)134(79-101(15)16)254-197(321)158(103(19)20)258-177(301)125(56-63-153(277)278)235-171(295)119(48-40-69-222-205(217)218)232-180(304)129(74-96(5)6)245-183(307)131(76-98(9)10)247-187(311)138(83-114-89-220-94-224-114)250-186(310)136(81-112-43-33-32-34-44-112)255-201(325)162(111(28)269)262-192(316)135(80-102(17)18)248-191(315)141(86-156(283)284)252-185(309)133(78-100(13)14)249-195(319)144(92-267)257-199(323)160(105(22)31-2)260-196(320)145-49-41-70-263(145)203(327)146-50-42-71-264(146)202(326)127(57-64-154(279)280)240-175(299)122(53-60-149(211)272)230-167(291)115(208)90-265/h32-34,43-44,88-89,93-111,115-146,158-162,265-269H,30-31,35-42,45-87,90-92,206-208H2,1-29H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,287)(H,219,223)(H,220,224)(H,225,322)(H,226,292)(H,227,293)(H,228,303)(H,229,288)(H,230,291)(H,231,294)(H,232,304)(H,233,313)(H,234,297)(H,235,295)(H,236,314)(H,237,305)(H,238,298)(H,239,324)(H,240,299)(H,241,289)(H,242,290)(H,243,300)(H,244,296)(H,245,307)(H,246,306)(H,247,311)(H,248,315)(H,249,319)(H,250,310)(H,251,318)(H,252,309)(H,253,308)(H,254,321)(H,255,325)(H,256,312)(H,257,323)(H,258,301)(H,259,317)(H,260,320)(H,261,302)(H,262,316)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,215,216,221)(H4,217,218,222)/t104-,105-,106-,107-,108-,109-,110+,111+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,158-,159-,160-,161-,162-/m0/s1
InChIKeyQEEJLLNYQOBRRM-KSHGRFHLSA-N
MW4670.38 g/mol
LogP-19.61
Rot. Bonds159
About Acthrel
Acthrel (PubChem CID 91937073) has the molecular formula C205H339N59O63S and a molecular weight of 4670.38 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.
Molecular Properties
| Compound Name | Acthrel |
|---|---|
| PubChem CID | 91937073 |
| Molecular Formula | C205H339N59O63S |
| Molecular Weight | 4670.38 g/mol |
| Exact Mass | 4667.49 |
| IUPAC Name | (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid |
| SMILES | CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O |
| InChI | InChI=1S/C205H339N59O63S/c1-30-104(21)159(198(322)225-106(23)163(214)287)259-193(317)142(87-157(285)286)253-184(308)132(77-99(11)12)246-182(306)130(75-97(7)8)244-172(296)117(46-36-38-67-207)231-170(294)118(47-39-68-221-204(215)216)233-189(313)139(84-151(213)274)251-194(318)143(91-266)256-188(312)137(82-113-88-219-93-223-113)241-165(289)108(25)227-169(293)120(51-58-147(209)270)234-173(297)121(52-59-148(210)271)229-164(288)107(24)228-179(303)128(73-95(3)4)243-176(300)123(54-61-150(212)273)236-190(314)140(85-155(281)282)242-166(290)109(26)226-168(292)116(45-35-37-66-206)239-200(324)161(110(27)268)261-178(302)126(65-72-328-29)238-174(298)124(55-62-152(275)276)237-181(305)134(79-101(15)16)254-197(321)158(103(19)20)258-177(301)125(56-63-153(277)278)235-171(295)119(48-40-69-222-205(217)218)232-180(304)129(74-96(5)6)245-183(307)131(76-98(9)10)247-187(311)138(83-114-89-220-94-224-114)250-186(310)136(81-112-43-33-32-34-44-112)255-201(325)162(111(28)269)262-192(316)135(80-102(17)18)248-191(315)141(86-156(283)284)252-185(309)133(78-100(13)14)249-195(319)144(92-267)257-199(323)160(105(22)31-2)260-196(320)145-49-41-70-263(145)203(327)146-50-42-71-264(146)202(326)127(57-64-154(279)280)240-175(299)122(53-60-149(211)272)230-167(291)115(208)90-265/h32-34,43-44,88-89,93-111,115-146,158-162,265-269H,30-31,35-42,45-87,90-92,206-208H2,1-29H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,287)(H,219,223)(H,220,224)(H,225,322)(H,226,292)(H,227,293)(H,228,303)(H,229,288)(H,230,291)(H,231,294)(H,232,304)(H,233,313)(H,234,297)(H,235,295)(H,236,314)(H,237,305)(H,238,298)(H,239,324)(H,240,299)(H,241,289)(H,242,290)(H,243,300)(H,244,296)(H,245,307)(H,246,306)(H,247,311)(H,248,315)(H,249,319)(H,250,310)(H,251,318)(H,252,309)(H,253,308)(H,254,321)(H,255,325)(H,256,312)(H,257,323)(H,258,301)(H,259,317)(H,260,320)(H,261,302)(H,262,316)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,215,216,221)(H4,217,218,222)/t104-,105-,106-,107-,108-,109-,110+,111+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,158-,159-,160-,161-,162-/m0/s1 |
| InChIKey | QEEJLLNYQOBRRM-KSHGRFHLSA-N |
| XLogP | -19.61 |
| TPSA | 1994.13 Ų |
| H-Bond Donors | 64 |
| H-Bond Acceptors | 65 |
| Rotatable Bonds | 159 |
| Heavy Atoms | 328 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4670.38 |
| LogP ≤ 5 | -19.61 |
| H-Bond Donors ≤ 5 | 64 |
| H-Bond Acceptors ≤ 10 | 65 |
Related Compounds
Frequently Asked Questions
What is the IUPAC name of Acthrel?
The IUPAC name of Acthrel (CID 91937073) is (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for Acthrel?
The canonical SMILES for Acthrel is CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)CC)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O.
What is the InChIKey of Acthrel?
The InChIKey is QEEJLLNYQOBRRM-KSHGRFHLSA-N. The full InChI is InChI=1S/C205H339N59O63S/c1-30-104(21)159(198(322)225-106(23)163(214)287)259-193(317)142(87-157(285)286)253-184(308)132(77-99(11)12)246-182(306)130(75-97(7)8)244-172(296)117(46-36-38-67-207)231-170(294)118(47-39-68-221-204(215)216)233-189(313)139(84-151(213)274)251-194(318)143(91-266)256-188(312)137(82-113-88-219-93-223-113)241-165(289)108(25)227-169(293)120(51-58-147(209)270)234-173(297)121(52-59-148(210)271)229-164(288)107(24)228-179(303)128(73-95(3)4)243-176(300)123(54-61-150(212)273)236-190(314)140(85-155(281)282)242-166(290)109(26)226-168(292)116(45-35-37-66-206)239-200(324)161(110(27)268)261-178(302)126(65-72-328-29)238-174(298)124(55-62-152(275)276)237-181(305)134(79-101(15)16)254-197(321)158(103(19)20)258-177(301)125(56-63-153(277)278)235-171(295)119(48-40-69-222-205(217)218)232-180(304)129(74-96(5)6)245-183(307)131(76-98(9)10)247-187(311)138(83-114-89-220-94-224-114)250-186(310)136(81-112-43-33-32-34-44-112)255-201(325)162(111(28)269)262-192(316)135(80-102(17)18)248-191(315)141(86-156(283)284)252-185(309)133(78-100(13)14)249-195(319)144(92-267)257-199(323)160(105(22)31-2)260-196(320)145-49-41-70-263(145)203(327)146-50-42-71-264(146)202(326)127(57-64-154(279)280)240-175(299)122(53-60-149(211)272)230-167(291)115(208)90-265/h32-34,43-44,88-89,93-111,115-146,158-162,265-269H,30-31,35-42,45-87,90-92,206-208H2,1-29H3,(H2,209,270)(H2,210,271)(H2,211,272)(H2,212,273)(H2,213,274)(H2,214,287)(H,219,223)(H,220,224)(H,225,322)(H,226,292)(H,227,293)(H,228,303)(H,229,288)(H,230,291)(H,231,294)(H,232,304)(H,233,313)(H,234,297)(H,235,295)(H,236,314)(H,237,305)(H,238,298)(H,239,324)(H,240,299)(H,241,289)(H,242,290)(H,243,300)(H,244,296)(H,245,307)(H,246,306)(H,247,311)(H,248,315)(H,249,319)(H,250,310)(H,251,318)(H,252,309)(H,253,308)(H,254,321)(H,255,325)(H,256,312)(H,257,323)(H,258,301)(H,259,317)(H,260,320)(H,261,302)(H,262,316)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H4,215,216,221)(H4,217,218,222)/t104-,105-,106-,107-,108-,109-,110+,111+,115-,116-,117-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,158-,159-,160-,161-,162-/m0/s1.
What are the key properties of Acthrel?
Acthrel has a molecular weight of 4670.38 g/mol, XLogP of -19.61, 159 rotatable bonds, 64 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for Acthrel is sourced from PubChem (CID 91937073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules: A · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 91937073 — identifiers, structure, computed properties (public domain)
- DrugCentral drug card 5195 — approved-drug record (CC BY-SA 4.0)
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