azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide

C223H305Br2N15O46S2 — CID 159459130

IUPACazane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide
SMILESC.C#CCOc1cc(OC(=O)CC)ccc1CBr.C#CCOc1cc(OC(=O)CC)ccc1C[N+]1(CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CCOCC1.C#CCOc1cc(OC(=O)CC)ccc1C[N+]1(CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CCOCC1.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CCC(=O)Oc1ccc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)c(OC/C(N)=C/N)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].N.[Br-]
InChIInChI=1S/C55H75N5O10.2C55H71N3O10.C42H59N3O7.C13H13BrO3.2CH4O3S.CH4.BrH.H3N/c1-7-51(63)70-46-21-20-42(50(31-46)68-35-44(57)32-56)33-60(22-24-67-25-23-60)34-45(61)29-41(19-18-39-14-10-8-11-15-39)53(65)58-47(26-37(2)3)49(62)30-43(28-40-16-12-9-13-17-40)54(66)59-48(27-38(4)5)52(64)55(6)36-69-55;2*1-8-26-66-50-34-46(68-51(61)9-2)23-22-43(50)35-58(24-27-65-28-25-58)36-45(59)32-42(21-20-40-16-12-10-13-17-40)53(63)56-47(29-38(3)4)49(60)33-44(31-41-18-14-11-15-19-41)54(64)57-48(30-39(5)6)52(62)55(7)37-67-55;1-29(2)22-36(43-40(49)33(17-16-31-12-8-6-9-13-31)25-35(46)27-45-18-20-51-21-19-45)38(47)26-34(24-32-14-10-7-11-15-32)41(50)44-37(23-30(3)4)39(48)42(5)28-52-42;1-3-7-16-12-8-11(17-13(15)4-2)6-5-10(12)9-14;2*1-5(2,3)4;;;/h8-17,20-21,31-32,37-38,41,43,47-48H,7,18-19,22-30,33-36,56-57H2,1-6H3,(H-,58,59,65,66);2*1,10-19,22-23,34,38-39,42,44,47-48H,9,20-21,24-33,35-37H2,2-7H3,(H-,56,57,63,64);6-15,29-30,33-34,36-37H,16-28H2,1-5H3,(H,43,49)(H,44,50);1,5-6,8H,4,7,9H2,2H3;2*1H3,(H,2,3,4);1H4;1H;1H3/b44-32-;;;;;;;;;/t41-,43?,47+,48+,55-;2*42-,44-,47+,48+,55-;33?,34-,36+,37+,42-;;;;;;/m1111....../s1
InChIKeyBMLYKXWKETVHKN-UOIZBIECSA-N
MW4155.89 g/mol
LogP23.35
Rot. Bonds112

About azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide

azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide (PubChem CID 159459130) has the molecular formula C223H305Br2N15O46S2 and a molecular weight of 4155.89 g/mol. Its IUPAC name is azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide.

Molecular Properties

Compound Nameazane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide
PubChem CID159459130
Molecular FormulaC223H305Br2N15O46S2
Molecular Weight4155.89 g/mol
Exact Mass4150.98
IUPAC Nameazane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide
SMILESC.C#CCOc1cc(OC(=O)CC)ccc1CBr.C#CCOc1cc(OC(=O)CC)ccc1C[N+]1(CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CCOCC1.C#CCOc1cc(OC(=O)CC)ccc1C[N+]1(CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CCOCC1.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CCC(=O)Oc1ccc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)c(OC/C(N)=C/N)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].N.[Br-]
InChIInChI=1S/C55H75N5O10.2C55H71N3O10.C42H59N3O7.C13H13BrO3.2CH4O3S.CH4.BrH.H3N/c1-7-51(63)70-46-21-20-42(50(31-46)68-35-44(57)32-56)33-60(22-24-67-25-23-60)34-45(61)29-41(19-18-39-14-10-8-11-15-39)53(65)58-47(26-37(2)3)49(62)30-43(28-40-16-12-9-13-17-40)54(66)59-48(27-38(4)5)52(64)55(6)36-69-55;2*1-8-26-66-50-34-46(68-51(61)9-2)23-22-43(50)35-58(24-27-65-28-25-58)36-45(59)32-42(21-20-40-16-12-10-13-17-40)53(63)56-47(29-38(3)4)49(60)33-44(31-41-18-14-11-15-19-41)54(64)57-48(30-39(5)6)52(62)55(7)37-67-55;1-29(2)22-36(43-40(49)33(17-16-31-12-8-6-9-13-31)25-35(46)27-45-18-20-51-21-19-45)38(47)26-34(24-32-14-10-7-11-15-32)41(50)44-37(23-30(3)4)39(48)42(5)28-52-42;1-3-7-16-12-8-11(17-13(15)4-2)6-5-10(12)9-14;2*1-5(2,3)4;;;/h8-17,20-21,31-32,37-38,41,43,47-48H,7,18-19,22-30,33-36,56-57H2,1-6H3,(H-,58,59,65,66);2*1,10-19,22-23,34,38-39,42,44,47-48H,9,20-21,24-33,35-37H2,2-7H3,(H-,56,57,63,64);6-15,29-30,33-34,36-37H,16-28H2,1-5H3,(H,43,49)(H,44,50);1,5-6,8H,4,7,9H2,2H3;2*1H3,(H,2,3,4);1H4;1H;1H3/b44-32-;;;;;;;;;/t41-,43?,47+,48+,55-;2*42-,44-,47+,48+,55-;33?,34-,36+,37+,42-;;;;;;/m1111....../s1
InChIKeyBMLYKXWKETVHKN-UOIZBIECSA-N
XLogP23.35
TPSA871.48 Ų
H-Bond Donors11
H-Bond Acceptors50
Rotatable Bonds112
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004155.89
LogP ≤ 523.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1050

Analyze azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide with MolForge

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Launch Full Analysis

Related Compounds

[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
[2-[(Z)-2-amino-3-[amino(methyl)amino]prop-2-enoxy]-4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]phenyl] acetate;methanesulfonate
CID 161259633
[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
azane;azidomethane;[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-[[(Z)-2,3-diaminoprop-2-enyl]carbamoyl]phenyl] 2,2-dimethylpropanoate;[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-(prop-2-ynylcarbamoyl)phenyl] 2,2-dimethylpropanoate;methanesulfonate
CID 161492008
[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-(2,3-dihydro-1H-triazol-4-ylmethoxy)phenyl] 2-methylpropanoate
CID 159711906
[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
[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-[(1-methyltriazol-4-yl)methylcarbamoyl]phenyl] 2-methylpropanoate
CID 157397192
[4-[[4-[(4R)-4-[[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]carbamoyl]-2-oxo-6-phenylhexyl]morpholin-4-ium-4-yl]methyl]-2-[(2E)-2-methoxyiminoethoxy]phenyl] propanoate
CID 172988247
[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]-2,6-dimethylphenyl] 3-[1-[tris[4-[3-[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]-2,6-dimethylphenoxy]-3-oxopropyl]triazol-1-yl]methyl]triazol-4-yl]propanoate
CID 159492301
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide
CID 148824348
[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-[(3-methyl-1,2-dihydrotriazol-5-yl)methylcarbamoyl]phenyl] 2-methylpropanoate
CID 159365789

Frequently Asked Questions

What is the IUPAC name of azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide?
The IUPAC name of azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide (CID 159459130) is azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide.
What is the SMILES notation for azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide?
The canonical SMILES for azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide is C.C#CCOc1cc(OC(=O)CC)ccc1CBr.C#CCOc1cc(OC(=O)CC)ccc1C[N+]1(CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CCOCC1.C#CCOc1cc(OC(=O)CC)ccc1C[N+]1(CC(=O)C[C@@H](CCc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]2(C)CO2)CCOCC1.CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1.CCC(=O)Oc1ccc(C[N+]2(CC(=O)C[C@@H](CCc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)CC(Cc3ccccc3)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]3(C)CO3)CCOCC2)c(OC/C(N)=C/N)c1.CS(=O)(=O)[O-].CS(=O)(=O)[O-].N.[Br-].
What is the InChIKey of azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide?
The InChIKey is BMLYKXWKETVHKN-UOIZBIECSA-N. The full InChI is InChI=1S/C55H75N5O10.2C55H71N3O10.C42H59N3O7.C13H13BrO3.2CH4O3S.CH4.BrH.H3N/c1-7-51(63)70-46-21-20-42(50(31-46)68-35-44(57)32-56)33-60(22-24-67-25-23-60)34-45(61)29-41(19-18-39-14-10-8-11-15-39)53(65)58-47(26-37(2)3)49(62)30-43(28-40-16-12-9-13-17-40)54(66)59-48(27-38(4)5)52(64)55(6)36-69-55;2*1-8-26-66-50-34-46(68-51(61)9-2)23-22-43(50)35-58(24-27-65-28-25-58)36-45(59)32-42(21-20-40-16-12-10-13-17-40)53(63)56-47(29-38(3)4)49(60)33-44(31-41-18-14-11-15-19-41)54(64)57-48(30-39(5)6)52(62)55(7)37-67-55;1-29(2)22-36(43-40(49)33(17-16-31-12-8-6-9-13-31)25-35(46)27-45-18-20-51-21-19-45)38(47)26-34(24-32-14-10-7-11-15-32)41(50)44-37(23-30(3)4)39(48)42(5)28-52-42;1-3-7-16-12-8-11(17-13(15)4-2)6-5-10(12)9-14;2*1-5(2,3)4;;;/h8-17,20-21,31-32,37-38,41,43,47-48H,7,18-19,22-30,33-36,56-57H2,1-6H3,(H-,58,59,65,66);2*1,10-19,22-23,34,38-39,42,44,47-48H,9,20-21,24-33,35-37H2,2-7H3,(H-,56,57,63,64);6-15,29-30,33-34,36-37H,16-28H2,1-5H3,(H,43,49)(H,44,50);1,5-6,8H,4,7,9H2,2H3;2*1H3,(H,2,3,4);1H4;1H;1H3/b44-32-;;;;;;;;;/t41-,43?,47+,48+,55-;2*42-,44-,47+,48+,55-;33?,34-,36+,37+,42-;;;;;;/m1111....../s1.
What are the key properties of azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide?
azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide has a molecular weight of 4155.89 g/mol, XLogP of 23.35, 112 rotatable bonds, 11 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[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]-3-[(Z)-2,3-diaminoprop-2-enoxy]phenyl] propanoate;bis([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]-3-prop-2-ynoxyphenyl] propanoate);(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide;[4-(bromomethyl)-3-prop-2-ynoxyphenyl] propanoate;methane;methanesulfonate;bromide is sourced from PubChem (CID 159459130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).