[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride

C187H271Cl3N14O40 — CID 157336523

IUPAC[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride
SMILESC#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H](CC(=O)[C@@H]([NH3+])CC(=O)OC(C)(C)C)Cc1ccc(OC(C)(C)C)cc1.C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCC(OCC)OCC)Cc1ccc(OC(C)(C)C)cc1.C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(OC(C)(C)C)cc1.C#CC[NH3+].C(=NC1CCCCC1)=NC1CCCCC1.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)OC2=O)cc1.CCOC(CCOCCOCCOCC(=O)O)OCC.CN(C)c1ccncc1.O=C1N[C@@H](Cc2ccccc2)C(=O)O1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C51H76N2O12.C38H52N2O6.C29H38N2O3.C14H17NO4.C13H22N2.C13H26O7.C10H9NO3.C9H13NO5.C7H10N2.C3H5N.3ClH/c1-12-15-21-43(54)41(33-37-19-17-16-18-20-37)51(10,11)53-48(58)39(32-38-22-24-40(25-23-38)64-49(4,5)6)34-44(55)42(35-46(57)65-50(7,8)9)52-45(56)36-61-31-30-60-29-28-59-27-26-47(62-13-2)63-14-3;1-10-11-17-32(41)30(23-26-15-13-12-14-16-26)38(8,9)40-35(44)28(22-27-18-20-29(21-19-27)45-36(2,3)4)24-33(42)31(39)25-34(43)46-37(5,6)7;1-7-8-14-26(32)24(19-21-12-10-9-11-13-21)29(5,6)31-27(33)25(30)20-22-15-17-23(18-16-22)34-28(2,3)4;1-14(2,3)19-10-6-4-9(5-7-10)8-11-12(16)18-13(17)15-11;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-3-19-13(20-4-2)5-6-16-7-8-17-9-10-18-11-12(14)15;12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-9(2)7-3-5-8-6-4-7;1-2-3-4;;;/h1,16-20,22-25,39,41-42,47H,13-15,21,26-36H2,2-11H3,(H,52,56)(H,53,58);1,12-16,18-21,28,30-31H,11,17,22-25,39H2,2-9H3,(H,40,44);1,9-13,15-18,24-25H,8,14,19-20,30H2,2-6H3,(H,31,33);4-7,11H,8H2,1-3H3,(H,15,17);12-13H,1-10H2;13H,3-11H2,1-2H3,(H,14,15);1-5,8H,6H2,(H,11,13);5H,4H2,1-3H3,(H,10,13);3-6H,1-2H3;1H,3-4H2;3*1H/t39-,41+,42+;28-,30+,31+;24-,25-;11-;;;8-;5-;;;;;/m1100..00...../s1
InChIKeyFVAFUPFYAOHNGE-KYEYVIMTSA-N
MW3461.64 g/mol
LogP14.60
Rot. Bonds84

About [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride

[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride (PubChem CID 157336523) has the molecular formula C187H271Cl3N14O40 and a molecular weight of 3461.64 g/mol. Its IUPAC name is [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride.

Molecular Properties

Compound Name[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride
PubChem CID157336523
Molecular FormulaC187H271Cl3N14O40
Molecular Weight3461.64 g/mol
Exact Mass3457.87
IUPAC Name[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride
SMILESC#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H](CC(=O)[C@@H]([NH3+])CC(=O)OC(C)(C)C)Cc1ccc(OC(C)(C)C)cc1.C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCC(OCC)OCC)Cc1ccc(OC(C)(C)C)cc1.C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(OC(C)(C)C)cc1.C#CC[NH3+].C(=NC1CCCCC1)=NC1CCCCC1.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)OC2=O)cc1.CCOC(CCOCCOCCOCC(=O)O)OCC.CN(C)c1ccncc1.O=C1N[C@@H](Cc2ccccc2)C(=O)O1.[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C51H76N2O12.C38H52N2O6.C29H38N2O3.C14H17NO4.C13H22N2.C13H26O7.C10H9NO3.C9H13NO5.C7H10N2.C3H5N.3ClH/c1-12-15-21-43(54)41(33-37-19-17-16-18-20-37)51(10,11)53-48(58)39(32-38-22-24-40(25-23-38)64-49(4,5)6)34-44(55)42(35-46(57)65-50(7,8)9)52-45(56)36-61-31-30-60-29-28-59-27-26-47(62-13-2)63-14-3;1-10-11-17-32(41)30(23-26-15-13-12-14-16-26)38(8,9)40-35(44)28(22-27-18-20-29(21-19-27)45-36(2,3)4)24-33(42)31(39)25-34(43)46-37(5,6)7;1-7-8-14-26(32)24(19-21-12-10-9-11-13-21)29(5,6)31-27(33)25(30)20-22-15-17-23(18-16-22)34-28(2,3)4;1-14(2,3)19-10-6-4-9(5-7-10)8-11-12(16)18-13(17)15-11;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-3-19-13(20-4-2)5-6-16-7-8-17-9-10-18-11-12(14)15;12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-9(2)7-3-5-8-6-4-7;1-2-3-4;;;/h1,16-20,22-25,39,41-42,47H,13-15,21,26-36H2,2-11H3,(H,52,56)(H,53,58);1,12-16,18-21,28,30-31H,11,17,22-25,39H2,2-9H3,(H,40,44);1,9-13,15-18,24-25H,8,14,19-20,30H2,2-6H3,(H,31,33);4-7,11H,8H2,1-3H3,(H,15,17);12-13H,1-10H2;13H,3-11H2,1-2H3,(H,14,15);1-5,8H,6H2,(H,11,13);5H,4H2,1-3H3,(H,10,13);3-6H,1-2H3;1H,3-4H2;3*1H/t39-,41+,42+;28-,30+,31+;24-,25-;11-;;;8-;5-;;;;;/m1100..00...../s1
InChIKeyFVAFUPFYAOHNGE-KYEYVIMTSA-N
XLogP14.60
TPSA737.14 Ų
H-Bond Donors11
H-Bond Acceptors43
Rotatable Bonds84
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003461.64
LogP ≤ 514.60
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,6S)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[(2-methylpropan-2-yl)oxymethyl]-4,7-dioxoheptanoate
CID 58281106
[(3S,6R)-7-[[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium
CID 58281102
dipotassium;2-(benzylideneamino)ethanol;2-[2-[2-(benzylideneamino)ethoxy]ethoxy]ethanolate;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;3-bromoprop-1-yne;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,4-dihydro-1H-naphthalen-4-ide;[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]azanium;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;oxirane;1-phenyl-N-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]methanimine;2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylazanium;dichloride;hydrochloride
CID 158609130
2-(2-azidoethoxy)ethoxyazanium;tert-butyl (3S)-3-[[(2R)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-[2-[2-(2-azidoethoxy)ethoxy]ethylamino]-4-oxobutanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione;(4S)-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-2,5-dione
CID 161060614
(2R,5R)-5-amino-N-[(3R)-7-azido-3-benzyl-2-methyl-4-oxoheptan-2-yl]-6-tert-butylsulfanyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxohexanamide
CID 58281044
tert-butyl (2R,5S)-5-[3-[2-(2-aminoethoxy)ethoxy]propanoylamino]-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-6-phenylhexanoate
CID 158510016
8-O-tert-butyl 1-O-prop-2-enyl (2S,5S)-5-[[(2R)-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-oxo-2-propan-2-yloctanedioate
CID 58206107
acetyl acetate;2-(2-azidoethoxy)ethylazanium;benzyl 5-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]pentanoate;tert-butyl (3S,6R)-3-[2-(2-azidoethoxy)ethylcarbamoyl]-8-methyl-5-oxo-6-[[(2R)-4-oxo-2-[3-(phenylmethoxycarbonylamino)propyl]pentanoyl]amino]nonanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;2,2-difluoroacetate;(4R)-4-(2-methylpropyl)-1,3-oxazolidine-2,5-dione
CID 162278187
benzyl (3R)-3-[[(5S)-9-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxo-5-[[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]nonyl]carbamoyl]pentanoate
CID 158937043
(2R,5S)-5-[[(2S)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-4-phenylmethoxybutanoyl]amino]-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]-4-oxo-2-propan-2-ylhexanoic acid
CID 160633967
2-benzyl-N-[(2S)-1-[(1-cyclohexyl-3,4-dihydroxyoct-7-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-[2-[fluoromethyl(methyl)amino]ethyl]-N'-methylbutanediamide
CID 59871378
2-benzyl-N-[1-[(1-cyclohexyl-3,4-dihydroxyhept-6-yn-2-yl)amino]-1-oxohex-5-yn-2-yl]-N'-methyl-N'-[2-(methylamino)ethyl]butanediamide
CID 22944254

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride?
The IUPAC name of [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride (CID 157336523) is [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride.
What is the SMILES notation for [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride?
The canonical SMILES for [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride is C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H](CC(=O)[C@@H]([NH3+])CC(=O)OC(C)(C)C)Cc1ccc(OC(C)(C)C)cc1.C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H](CC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)COCCOCCOCCC(OCC)OCC)Cc1ccc(OC(C)(C)C)cc1.C#CCCC(=O)[C@H](Cc1ccccc1)C(C)(C)NC(=O)[C@@H]([NH3+])Cc1ccc(OC(C)(C)C)cc1.C#CC[NH3+].C(=NC1CCCCC1)=NC1CCCCC1.CC(C)(C)OC(=O)C[C@@H]1NC(=O)OC1=O.CC(C)(C)Oc1ccc(C[C@@H]2NC(=O)OC2=O)cc1.CCOC(CCOCCOCCOCC(=O)O)OCC.CN(C)c1ccncc1.O=C1N[C@@H](Cc2ccccc2)C(=O)O1.[Cl-].[Cl-].[Cl-].
What is the InChIKey of [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride?
The InChIKey is FVAFUPFYAOHNGE-KYEYVIMTSA-N. The full InChI is InChI=1S/C51H76N2O12.C38H52N2O6.C29H38N2O3.C14H17NO4.C13H22N2.C13H26O7.C10H9NO3.C9H13NO5.C7H10N2.C3H5N.3ClH/c1-12-15-21-43(54)41(33-37-19-17-16-18-20-37)51(10,11)53-48(58)39(32-38-22-24-40(25-23-38)64-49(4,5)6)34-44(55)42(35-46(57)65-50(7,8)9)52-45(56)36-61-31-30-60-29-28-59-27-26-47(62-13-2)63-14-3;1-10-11-17-32(41)30(23-26-15-13-12-14-16-26)38(8,9)40-35(44)28(22-27-18-20-29(21-19-27)45-36(2,3)4)24-33(42)31(39)25-34(43)46-37(5,6)7;1-7-8-14-26(32)24(19-21-12-10-9-11-13-21)29(5,6)31-27(33)25(30)20-22-15-17-23(18-16-22)34-28(2,3)4;1-14(2,3)19-10-6-4-9(5-7-10)8-11-12(16)18-13(17)15-11;1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-3-19-13(20-4-2)5-6-16-7-8-17-9-10-18-11-12(14)15;12-9-8(11-10(13)14-9)6-7-4-2-1-3-5-7;1-9(2,3)15-6(11)4-5-7(12)14-8(13)10-5;1-9(2)7-3-5-8-6-4-7;1-2-3-4;;;/h1,16-20,22-25,39,41-42,47H,13-15,21,26-36H2,2-11H3,(H,52,56)(H,53,58);1,12-16,18-21,28,30-31H,11,17,22-25,39H2,2-9H3,(H,40,44);1,9-13,15-18,24-25H,8,14,19-20,30H2,2-6H3,(H,31,33);4-7,11H,8H2,1-3H3,(H,15,17);12-13H,1-10H2;13H,3-11H2,1-2H3,(H,14,15);1-5,8H,6H2,(H,11,13);5H,4H2,1-3H3,(H,10,13);3-6H,1-2H3;1H,3-4H2;3*1H/t39-,41+,42+;28-,30+,31+;24-,25-;11-;;;8-;5-;;;;;/m1100..00...../s1.
What are the key properties of [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride?
[(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride has a molecular weight of 3461.64 g/mol, XLogP of 14.60, 84 rotatable bonds, 11 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-1-[(2-methylpropan-2-yl)oxy]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,4,7-trioxoheptan-3-yl]azanium;[(2S)-1-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]azanium;(4S)-4-benzyl-1,3-oxazolidine-2,5-dione;tert-butyl (3S,6R)-7-[[(3R)-3-benzyl-2-methyl-4-oxooct-7-yn-2-yl]amino]-3-[[2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetyl]amino]-6-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-4,7-dioxoheptanoate;tert-butyl 2-[(4S)-2,5-dioxo-1,3-oxazolidin-4-yl]acetate;N,N'-dicyclohexylmethanediimine;2-[2-[2-(3,3-diethoxypropoxy)ethoxy]ethoxy]acetic acid;N,N-dimethylpyridin-4-amine;(4S)-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1,3-oxazolidine-2,5-dione;prop-2-ynylazanium;trichloride is sourced from PubChem (CID 157336523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).