[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate

C213H288N24O40+4 — CID 172920710

IUPAC[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(/C=N/OC(O/N=C/c3cc(C[N+]4(CC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C213H284N24O40/c1-137(2)105-165(185(242)209(29)133-266-209)222-197(254)173(117-149-65-49-37-50-66-149)230-193(250)169(109-141(9)10)226-189(246)161(81-73-145-57-41-33-42-58-145)218-181(238)129-234(89-97-262-98-90-234)125-153-77-85-177(270-201(258)205(17,18)19)157(113-153)121-214-274-213(275-215-122-158-114-154(78-86-178(158)271-202(259)206(20,21)22)126-235(91-99-263-100-92-235)130-182(239)219-162(82-74-146-59-43-34-44-60-146)190(247)227-170(110-142(11)12)194(251)231-174(118-150-67-51-38-52-68-150)198(255)223-166(106-138(3)4)186(243)210(30)134-267-210,276-216-123-159-115-155(79-87-179(159)272-203(260)207(23,24)25)127-236(93-101-264-102-94-236)131-183(240)220-163(83-75-147-61-45-35-46-62-147)191(248)228-171(111-143(13)14)195(252)232-175(119-151-69-53-39-54-70-151)199(256)224-167(107-139(5)6)187(244)211(31)135-268-211)277-217-124-160-116-156(80-88-180(160)273-204(261)208(26,27)28)128-237(95-103-265-104-96-237)132-184(241)221-164(84-76-148-63-47-36-48-64-148)192(249)229-172(112-144(15)16)196(253)233-176(120-152-71-55-40-56-72-152)200(257)225-168(108-140(7)8)188(245)212(32)136-269-212/h33-72,77-80,85-88,113-116,121-124,137-144,161-176H,73-76,81-84,89-112,117-120,125-136H2,1-32H3,(H12-4,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,238,239,240,241,246,247,248,249,250,251,252,253,254,255,256,257)/p+4/b214-121+,215-122+,216-123+,217-124+/t161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,209+,210+,211+,212+/m0/s1
InChIKeyCBISVPKPVVVMIB-ULWOSNGKSA-R
MW3824.77 g/mol
LogP20.05
Rot. Bonds104

About [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate

[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 172920710) has the molecular formula C213H288N24O40+4 and a molecular weight of 3824.77 g/mol. Its IUPAC name is [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate
PubChem CID172920710
Molecular FormulaC213H288N24O40+4
Molecular Weight3824.77 g/mol
Exact Mass3822.12
IUPAC Name[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(/C=N/OC(O/N=C/c3cc(C[N+]4(CC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C213H284N24O40/c1-137(2)105-165(185(242)209(29)133-266-209)222-197(254)173(117-149-65-49-37-50-66-149)230-193(250)169(109-141(9)10)226-189(246)161(81-73-145-57-41-33-42-58-145)218-181(238)129-234(89-97-262-98-90-234)125-153-77-85-177(270-201(258)205(17,18)19)157(113-153)121-214-274-213(275-215-122-158-114-154(78-86-178(158)271-202(259)206(20,21)22)126-235(91-99-263-100-92-235)130-182(239)219-162(82-74-146-59-43-34-44-60-146)190(247)227-170(110-142(11)12)194(251)231-174(118-150-67-51-38-52-68-150)198(255)223-166(106-138(3)4)186(243)210(30)134-267-210,276-216-123-159-115-155(79-87-179(159)272-203(260)207(23,24)25)127-236(93-101-264-102-94-236)131-183(240)220-163(83-75-147-61-45-35-46-62-147)191(248)228-171(111-143(13)14)195(252)232-175(119-151-69-53-39-54-70-151)199(256)224-167(107-139(5)6)187(244)211(31)135-268-211)277-217-124-160-116-156(80-88-180(160)273-204(261)208(26,27)28)128-237(95-103-265-104-96-237)132-184(241)221-164(84-76-148-63-47-36-48-64-148)192(249)229-172(112-144(15)16)196(253)233-176(120-152-71-55-40-56-72-152)200(257)225-168(108-140(7)8)188(245)212(32)136-269-212/h33-72,77-80,85-88,113-116,121-124,137-144,161-176H,73-76,81-84,89-112,117-120,125-136H2,1-32H3,(H12-4,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,238,239,240,241,246,247,248,249,250,251,252,253,254,255,256,257)/p+4/b214-121+,215-122+,216-123+,217-124+/t161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,209+,210+,211+,212+/m0/s1
InChIKeyCBISVPKPVVVMIB-ULWOSNGKSA-R
XLogP20.05
TPSA812.48 Ų
H-Bond Donors16
H-Bond Acceptors44
Rotatable Bonds104
Heavy Atoms277
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003824.77
LogP ≤ 520.05
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1044

Analyze [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[(E)-methoxyiminomethyl]-4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
CID 172916659
[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
[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)-methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate
CID 172921716
ethane;(2S)-4-methyl-N-[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[2-[4-[[4-(oxomethoxy)phenyl]methyl]morpholin-4-ium-4-yl]acetyl]amino]-4-phenylbutanoyl]amino]pentanamide;yttrium
CID 155645395
[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)-methoxyiminomethyl]phenyl] propanoate
CID 172944859
[4-[[4-[2-[[(2S)-1-[[(2S)-5-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(1-methyltriazol-4-yl)methoxy]phenyl] acetate
CID 163957051
[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)-2-oxobutoxyiminomethyl]phenyl] acetate;methanesulfonate
CID 172938422
[2-formyl-6-methyl-4-[[4-[1-[[2-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-4-phenylbutan-2-yl]morpholin-4-ium-4-yl]methyl]phenyl] 2,2-dimethylpropanoate
CID 146421293
[2,6-dimethyl-4-[[4-[2-[[1-[[4-methyl-1-[[1-[[4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl] pent-4-ynoate;methanesulfonate
CID 146651280
(2S)-4-methyl-N-[(2R)-1-[[(2R)-4-methyl-1-[(2S)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 138666035
(2R)-4-methyl-N-[(2R)-1-[[(2R)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 118704870
(2S)-4-methyl-N-[(2R)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[(2-morpholin-4-ylacetyl)amino]-4-phenylbutanoyl]amino]pentanamide
CID 118703406

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate (CID 172920710) is [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)C[N+]1(Cc2ccc(OC(=O)C(C)(C)C)c(/C=N/OC(O/N=C/c3cc(C[N+]4(CC(=O)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](CCc5ccccc5)C(=O)N[C@@H](CC(C)C)C(=O)N[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)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is CBISVPKPVVVMIB-ULWOSNGKSA-R. The full InChI is InChI=1S/C213H284N24O40/c1-137(2)105-165(185(242)209(29)133-266-209)222-197(254)173(117-149-65-49-37-50-66-149)230-193(250)169(109-141(9)10)226-189(246)161(81-73-145-57-41-33-42-58-145)218-181(238)129-234(89-97-262-98-90-234)125-153-77-85-177(270-201(258)205(17,18)19)157(113-153)121-214-274-213(275-215-122-158-114-154(78-86-178(158)271-202(259)206(20,21)22)126-235(91-99-263-100-92-235)130-182(239)219-162(82-74-146-59-43-34-44-60-146)190(247)227-170(110-142(11)12)194(251)231-174(118-150-67-51-38-52-68-150)198(255)223-166(106-138(3)4)186(243)210(30)134-267-210,276-216-123-159-115-155(79-87-179(159)272-203(260)207(23,24)25)127-236(93-101-264-102-94-236)131-183(240)220-163(83-75-147-61-45-35-46-62-147)191(248)228-171(111-143(13)14)195(252)232-175(119-151-69-53-39-54-70-151)199(256)224-167(107-139(5)6)187(244)211(31)135-268-211)277-217-124-160-116-156(80-88-180(160)273-204(261)208(26,27)28)128-237(95-103-265-104-96-237)132-184(241)221-164(84-76-148-63-47-36-48-64-148)192(249)229-172(112-144(15)16)196(253)233-176(120-152-71-55-40-56-72-152)200(257)225-168(108-140(7)8)188(245)212(32)136-269-212/h33-72,77-80,85-88,113-116,121-124,137-144,161-176H,73-76,81-84,89-112,117-120,125-136H2,1-32H3,(H12-4,218,219,220,221,222,223,224,225,226,227,228,229,230,231,232,233,238,239,240,241,246,247,248,249,250,251,252,253,254,255,256,257)/p+4/b214-121+,215-122+,216-123+,217-124+/t161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,209+,210+,211+,212+/m0/s1.
What are the key properties of [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate?
[4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 3824.77 g/mol, XLogP of 20.05, 104 rotatable bonds, 16 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]-2-[(E)-tris[[(E)-[2-(2,2-dimethylpropanoyloxy)-5-[[4-[2-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]amino]-2-oxoethyl]morpholin-4-ium-4-yl]methyl]phenyl]methylideneamino]oxy]methoxyiminomethyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172920710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).