[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate

C206H264I4N24O33 — CID 162258995

IUPAC[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate
SMILESCCN(C)CC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(CI)OC(=O)COc1ccc(-c2cn(C(n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)C(CCc5ccccc5)CC(=O)CN5CCOCC5)Cc5ccccc5)cc4)nn3)(n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN(C)CC)Cc5ccccc5)cc4)nn3)n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN(C)CC)Cc5ccccc5)cc4)nn3)nn2)cc1
InChIInChI=1S/C206H264I4N24O33/c1-27-227(24)118-162(235)110-154(74-70-142-54-38-30-39-55-142)194(251)211-170(98-134(4)5)182(239)114-158(106-146-62-46-34-47-63-146)198(255)215-174(102-138(12)13)190(247)202(20,130-207)264-186(243)126-260-166-86-78-150(79-87-166)178-122-231(223-219-178)206(232-123-179(220-224-232)151-80-88-167(89-81-151)261-127-187(244)265-203(21,131-208)191(248)175(103-139(14)15)216-199(256)159(107-147-64-48-35-49-65-147)115-183(240)171(99-135(6)7)212-195(252)155(111-163(236)119-228(25)28-2)75-71-143-56-40-31-41-57-143,233-124-180(221-225-233)152-82-90-168(91-83-152)262-128-188(245)266-204(22,132-209)192(249)176(104-140(16)17)217-200(257)160(108-148-66-50-36-51-67-148)116-184(241)172(100-136(8)9)213-196(253)156(112-164(237)120-229(26)29-3)76-72-144-58-42-32-43-59-144)234-125-181(222-226-234)153-84-92-169(93-85-153)263-129-189(246)267-205(23,133-210)193(250)177(105-141(18)19)218-201(258)161(109-149-68-52-37-53-69-149)117-185(242)173(101-137(10)11)214-197(254)157(77-73-145-60-44-33-45-61-145)113-165(238)121-230-94-96-259-97-95-230/h30-69,78-93,122-125,134-141,154-161,170-177H,27-29,70-77,94-121,126-133H2,1-26H3,(H,211,251)(H,212,252)(H,213,253)(H,214,254)(H,215,255)(H,216,256)(H,217,257)(H,218,258)/t154-,155-,156-,157?,158-,159-,160-,161-,170+,171+,172+,173+,174+,175+,176+,177+,202?,203?,204?,205?,206?/m1/s1
InChIKeyZYZBYHOYTUTUNO-YZXOZSNQSA-N
MW4112.13 g/mol
LogP27.21
Rot. Bonds119

About [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate (PubChem CID 162258995) has the molecular formula C206H264I4N24O33 and a molecular weight of 4112.13 g/mol. Its IUPAC name is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate.

Molecular Properties

Compound Name[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate
PubChem CID162258995
Molecular FormulaC206H264I4N24O33
Molecular Weight4112.13 g/mol
Exact Mass4109.59
IUPAC Name[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate
SMILESCCN(C)CC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(CI)OC(=O)COc1ccc(-c2cn(C(n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)C(CCc5ccccc5)CC(=O)CN5CCOCC5)Cc5ccccc5)cc4)nn3)(n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN(C)CC)Cc5ccccc5)cc4)nn3)n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN(C)CC)Cc5ccccc5)cc4)nn3)nn2)cc1
InChIInChI=1S/C206H264I4N24O33/c1-27-227(24)118-162(235)110-154(74-70-142-54-38-30-39-55-142)194(251)211-170(98-134(4)5)182(239)114-158(106-146-62-46-34-47-63-146)198(255)215-174(102-138(12)13)190(247)202(20,130-207)264-186(243)126-260-166-86-78-150(79-87-166)178-122-231(223-219-178)206(232-123-179(220-224-232)151-80-88-167(89-81-151)261-127-187(244)265-203(21,131-208)191(248)175(103-139(14)15)216-199(256)159(107-147-64-48-35-49-65-147)115-183(240)171(99-135(6)7)212-195(252)155(111-163(236)119-228(25)28-2)75-71-143-56-40-31-41-57-143,233-124-180(221-225-233)152-82-90-168(91-83-152)262-128-188(245)266-204(22,132-209)192(249)176(104-140(16)17)217-200(257)160(108-148-66-50-36-51-67-148)116-184(241)172(100-136(8)9)213-196(253)156(112-164(237)120-229(26)29-3)76-72-144-58-42-32-43-59-144)234-125-181(222-226-234)153-84-92-169(93-85-153)263-129-189(246)267-205(23,133-210)193(250)177(105-141(18)19)218-201(258)161(109-149-68-52-37-53-69-149)117-185(242)173(101-137(10)11)214-197(254)157(77-73-145-60-44-33-45-61-145)113-165(238)121-230-94-96-259-97-95-230/h30-69,78-93,122-125,134-141,154-161,170-177H,27-29,70-77,94-121,126-133H2,1-26H3,(H,211,251)(H,212,252)(H,213,253)(H,214,254)(H,215,255)(H,216,256)(H,217,257)(H,218,258)/t154-,155-,156-,157?,158-,159-,160-,161-,170+,171+,172+,173+,174+,175+,176+,177+,202?,203?,204?,205?,206?/m1/s1
InChIKeyZYZBYHOYTUTUNO-YZXOZSNQSA-N
XLogP27.21
TPSA724.79 Ų
H-Bond Donors8
H-Bond Acceptors49
Rotatable Bonds119
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004112.13
LogP ≤ 527.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1049

Analyze [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[[2-[[1-[tris[4-[[2-[[2-[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethyl]amino]-2-oxoethoxy]methyl]triazol-1-yl]methyl]triazol-4-yl]methoxy]acetyl]amino]acetate
CID 162088952
[(2S,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 3-[3-[tris[5-[3-[(2S,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-3-oxopropyl]-1H-triazol-3-ium-3-yl]methyl]-1H-triazol-3-ium-5-yl]propanoate
CID 160912050
(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
CID 159333568
ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614584
[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 3-[3-[1-[[4-[3-[5-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptoxy]sulfonyl-2-fluorophenyl]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoyl]-4-fluorobenzenesulfonate
CID 161465817
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]benzenesulfonate
CID 157291830
[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate
CID 147711881
benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614583
[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 4-[(1-methyltriazol-4-yl)methylcarbamoyl]benzenesulfonate
CID 153004320
[(4S)-1-iodo-2,6-dimethyl-4-[[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-oxoheptan-2-yl] pent-4-ynoate
CID 134212996
(2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid;yttrium
CID 158647715

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate?
The IUPAC name of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate (CID 162258995) is [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate.
What is the SMILES notation for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate?
The canonical SMILES for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate is CCN(C)CC(=O)C[C@@H](CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C(C)(CI)OC(=O)COc1ccc(-c2cn(C(n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)C(CCc5ccccc5)CC(=O)CN5CCOCC5)Cc5ccccc5)cc4)nn3)(n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN(C)CC)Cc5ccccc5)cc4)nn3)n3cc(-c4ccc(OCC(=O)OC(C)(CI)C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc5ccccc5)CC(=O)CN(C)CC)Cc5ccccc5)cc4)nn3)nn2)cc1.
What is the InChIKey of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate?
The InChIKey is ZYZBYHOYTUTUNO-YZXOZSNQSA-N. The full InChI is InChI=1S/C206H264I4N24O33/c1-27-227(24)118-162(235)110-154(74-70-142-54-38-30-39-55-142)194(251)211-170(98-134(4)5)182(239)114-158(106-146-62-46-34-47-63-146)198(255)215-174(102-138(12)13)190(247)202(20,130-207)264-186(243)126-260-166-86-78-150(79-87-166)178-122-231(223-219-178)206(232-123-179(220-224-232)151-80-88-167(89-81-151)261-127-187(244)265-203(21,131-208)191(248)175(103-139(14)15)216-199(256)159(107-147-64-48-35-49-65-147)115-183(240)171(99-135(6)7)212-195(252)155(111-163(236)119-228(25)28-2)75-71-143-56-40-31-41-57-143,233-124-180(221-225-233)152-82-90-168(91-83-152)262-128-188(245)266-204(22,132-209)192(249)176(104-140(16)17)217-200(257)160(108-148-66-50-36-51-67-148)116-184(241)172(100-136(8)9)213-196(253)156(112-164(237)120-229(26)29-3)76-72-144-58-42-32-43-59-144)234-125-181(222-226-234)153-84-92-169(93-85-153)263-129-189(246)267-205(23,133-210)193(250)177(105-141(18)19)218-201(258)161(109-149-68-52-37-53-69-149)117-185(242)173(101-137(10)11)214-197(254)157(77-73-145-60-44-33-45-61-145)113-165(238)121-230-94-96-259-97-95-230/h30-69,78-93,122-125,134-141,154-161,170-177H,27-29,70-77,94-121,126-133H2,1-26H3,(H,211,251)(H,212,252)(H,213,253)(H,214,254)(H,215,255)(H,216,256)(H,217,257)(H,218,258)/t154-,155-,156-,157?,158-,159-,160-,161-,170+,171+,172+,173+,174+,175+,176+,177+,202?,203?,204?,205?,206?/m1/s1.
What are the key properties of [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate?
[(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate has a molecular weight of 4112.13 g/mol, XLogP of 27.21, 119 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl] 2-[4-[1-[tris[4-[4-[2-[(4S)-4-[[(2R,5S)-2-benzyl-5-[[(2R)-5-[ethyl(methyl)amino]-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]-1-iodo-2,6-dimethyl-3-oxoheptan-2-yl]oxy-2-oxoethoxy]phenyl]triazol-1-yl]methyl]triazol-4-yl]phenoxy]acetate is sourced from PubChem (CID 162258995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).