[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate

C222H299N16O43S+3 — CID 172922852

About [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate (PubChem CID 172922852) has the molecular formula C222H299N16O43S+3 and a molecular weight of 3911.97 g/mol. Its IUPAC name is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate.

Molecular Properties

• Compound Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate
• PubChem CID: 172922852
• Molecular Formula: C222H299N16O43S+3
• Molecular Weight: 3911.97 g/mol
• Exact Mass: 3909.14
• IUPAC Name: [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(/C=N/OC(O/N=C/c3cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)ccc3OC(=O)C(C)(C)C)(O/N=C/c3cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)ccc3OC(=O)C(C)(C)C)O/N=C/c3cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)ccc3OC(=O)C(C)(C)C)c2)CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CS(=O)(=O)[O-]
• InChI: InChI=1S/C221H292N16O40.CH4O3S/c1-145(2)105-181(189(242)125-169(113-157-65-49-37-50-66-157)205(254)230-185(109-149(9)10)197(246)217(29)141-266-217)226-201(250)165(81-73-153-57-41-33-42-58-153)121-177(238)137-234(89-97-262-98-90-234)133-161-77-85-193(270-209(258)213(17,18)19)173(117-161)129-222-274-221(275-223-130-174-118-162(78-86-194(174)271-210(259)214(20,21)22)134-235(91-99-263-100-92-235)138-178(239)122-166(82-74-154-59-43-34-44-60-154)202(251)227-182(106-146(3)4)190(243)126-170(114-158-67-51-38-52-68-158)206(255)231-186(110-150(11)12)198(247)218(30)142-267-218,276-224-131-175-119-163(79-87-195(175)272-211(260)215(23,24)25)135-236(93-101-264-102-94-236)139-179(240)123-167(83-75-155-61-45-35-46-62-155)203(252)228-183(107-147(5)6)191(244)127-171(115-159-69-53-39-54-70-159)207(256)232-187(111-151(13)14)199(248)219(31)143-268-219)277-225-132-176-120-164(80-88-196(176)273-212(261)216(26,27)28)136-237(95-103-265-104-96-237)140-180(241)124-168(84-76-156-63-47-36-48-64-156)204(253)229-184(108-148(7)8)192(245)128-172(116-160-71-55-40-56-72-160)208(257)233-188(112-152(15)16)200(249)220(32)144-269-220;1-5(2,3)4/h33-72,77-80,85-88,117-120,129-132,145-152,165-172,181-188H,73-76,81-84,89-116,121-128,133-144H2,1-32H3,(H4-4,226,227,228,229,230,231,232,233,250,251,252,253,254,255,256,257);1H3,(H,2,3,4)/p+3/b222-129+,223-130+,224-131+,225-132+;/t165-,166-,167-,168-,169-,170-,171-,172-,181+,182+,183+,184+,185+,186+,187+,188+,217-,218-,219-,220-;/m1./s1
• InChIKey: AKUZAICZQCGBGR-QBYZLXJCSA-Q
• XLogP: 27.94
• TPSA: 773.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 47
• Rotatable Bonds: 112
• Heavy Atoms: 282
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3911.97
LogP ≤ 5	27.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate?

The IUPAC name of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate (CID 172922852) is [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate.

What is the SMILES notation for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate?

The canonical SMILES for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(/C=N/OC(O/N=C/c3cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)ccc3OC(=O)C(C)(C)C)(O/N=C/c3cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)ccc3OC(=O)C(C)(C)C)O/N=C/c3cc(C[N+]4(CC(=O)C[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]5(C)CO5)CCOCC4)ccc3OC(=O)C(C)(C)C)c2)CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CS(=O)(=O)[O-].

What is the InChIKey of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate?

The InChIKey is AKUZAICZQCGBGR-QBYZLXJCSA-Q. The full InChI is InChI=1S/C221H292N16O40.CH4O3S/c1-145(2)105-181(189(242)125-169(113-157-65-49-37-50-66-157)205(254)230-185(109-149(9)10)197(246)217(29)141-266-217)226-201(250)165(81-73-153-57-41-33-42-58-153)121-177(238)137-234(89-97-262-98-90-234)133-161-77-85-193(270-209(258)213(17,18)19)173(117-161)129-222-274-221(275-223-130-174-118-162(78-86-194(174)271-210(259)214(20,21)22)134-235(91-99-263-100-92-235)138-178(239)122-166(82-74-154-59-43-34-44-60-154)202(251)227-182(106-146(3)4)190(243)126-170(114-158-67-51-38-52-68-158)206(255)231-186(110-150(11)12)198(247)218(30)142-267-218,276-224-131-175-119-163(79-87-195(175)272-211(260)215(23,24)25)135-236(93-101-264-102-94-236)139-179(240)123-167(83-75-155-61-45-35-46-62-155)203(252)228-183(107-147(5)6)191(244)127-171(115-159-69-53-39-54-70-159)207(256)232-187(111-151(13)14)199(248)219(31)143-268-219)277-225-132-176-120-164(80-88-196(176)273-212(261)216(26,27)28)136-237(95-103-265-104-96-237)140-180(241)124-168(84-76-156-63-47-36-48-64-156)204(253)229-184(108-148(7)8)192(245)128-172(116-160-71-55-40-56-72-160)208(257)233-188(112-152(15)16)200(249)220(32)144-269-220;1-5(2,3)4/h33-72,77-80,85-88,117-120,129-132,145-152,165-172,181-188H,73-76,81-84,89-116,121-128,133-144H2,1-32H3,(H4-4,226,227,228,229,230,231,232,233,250,251,252,253,254,255,256,257);1H3,(H,2,3,4)/p+3/b222-129+,223-130+,224-131+,225-132+;/t165-,166-,167-,168-,169-,170-,171-,172-,181+,182+,183+,184+,185+,186+,187+,188+,217-,218-,219-,220-;/m1./s1.

What are the key properties of [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate?

[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate has a molecular weight of 3911.97 g/mol, XLogP of 27.94, 112 rotatable bonds, 8 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[5-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-(2,2-dimethylpropanoyloxy)phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate;methanesulfonate is sourced from PubChem (CID 172922852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).