benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine

C229H377BrN22O57 — CID 159549894

IUPACbenzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine
SMILESC.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Cc1ccc(NCCCC(=O)ON2C(=O)CCC2=O)cc1.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(N)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(NCCCC(=O)O)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CNC(=O)OCc1ccccc1.N[C@@H](CN[C@H]1CCCC[C@@H]1N)Cc1ccc([N+](=O)[O-])cc1.O=C1CCCC(=O)O1
InChIInChI=1S/C53H85N5O14.C49H82N4O12.C45H74N4O12.C45H76N4O10.C15H24N4O2.C9H11NO2.C6H11BrO2.C5H6O3.2CH4/c1-49(2,3)67-44(62)32-55(33-45(63)68-50(4,5)6)38(31-36-22-24-37(25-23-36)54-29-18-21-43(61)72-58-41(59)26-27-42(58)60)28-30-57(48(66)71-53(13,14)15)40-20-17-16-19-39(40)56(34-46(64)69-51(7,8)9)35-47(65)70-52(10,11)12;1-45(2,3)61-40(56)29-51(30-41(57)62-46(4,5)6)36(27-34-22-24-35(25-23-34)50-26-18-21-39(54)55)28-52(31-42(58)63-47(7,8)9)37-19-16-17-20-38(37)53(32-43(59)64-48(10,11)12)33-44(60)65-49(13,14)15;1-41(2,3)57-36(50)26-46(27-37(51)58-42(4,5)6)33(24-31-20-22-32(23-21-31)49(55)56)25-47(28-38(52)59-43(7,8)9)34-18-16-17-19-35(34)48(29-39(53)60-44(10,11)12)30-40(54)61-45(13,14)15;1-41(2,3)55-36(50)26-47(27-37(51)56-42(4,5)6)33(24-31-20-22-32(46)23-21-31)25-48(28-38(52)57-43(7,8)9)34-18-16-17-19-35(34)49(29-39(53)58-44(10,11)12)30-40(54)59-45(13,14)15;16-12(10-18-15-4-2-1-3-14(15)17)9-11-5-7-13(8-6-11)19(20)21;1-10-9(11)12-7-8-5-3-2-4-6-8;1-6(2,3)9-5(8)4-7;6-4-2-1-3-5(7)8-4;;/h22-25,38-40,54H,16-21,26-35H2,1-15H3;22-25,36-38,50H,16-21,26-33H2,1-15H3,(H,54,55);20-23,33-35H,16-19,24-30H2,1-15H3;20-23,33-35H,16-19,24-30,46H2,1-15H3;5-8,12,14-15,18H,1-4,9-10,16-17H2;2-6H,7H2,1H3,(H,10,11);4H2,1-3H3;1-3H2;2*1H4/t38-,39-,40-;36-,37+,38+;2*33-,34+,35+;12-,14+,15+;;;;;/m01111...../s1
InChIKeyMFGFTXAIYKZELV-IGXWMPCDSA-N
MW4430.54 g/mol
LogP32.75
Rot. Bonds88

About benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine

benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine (PubChem CID 159549894) has the molecular formula C229H377BrN22O57 and a molecular weight of 4430.54 g/mol. Its IUPAC name is benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Namebenzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine
PubChem CID159549894
Molecular FormulaC229H377BrN22O57
Molecular Weight4430.54 g/mol
Exact Mass4426.65
IUPAC Namebenzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine
SMILESC.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Cc1ccc(NCCCC(=O)ON2C(=O)CCC2=O)cc1.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(N)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(NCCCC(=O)O)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CNC(=O)OCc1ccccc1.N[C@@H](CN[C@H]1CCCC[C@@H]1N)Cc1ccc([N+](=O)[O-])cc1.O=C1CCCC(=O)O1
InChIInChI=1S/C53H85N5O14.C49H82N4O12.C45H74N4O12.C45H76N4O10.C15H24N4O2.C9H11NO2.C6H11BrO2.C5H6O3.2CH4/c1-49(2,3)67-44(62)32-55(33-45(63)68-50(4,5)6)38(31-36-22-24-37(25-23-36)54-29-18-21-43(61)72-58-41(59)26-27-42(58)60)28-30-57(48(66)71-53(13,14)15)40-20-17-16-19-39(40)56(34-46(64)69-51(7,8)9)35-47(65)70-52(10,11)12;1-45(2,3)61-40(56)29-51(30-41(57)62-46(4,5)6)36(27-34-22-24-35(25-23-34)50-26-18-21-39(54)55)28-52(31-42(58)63-47(7,8)9)37-19-16-17-20-38(37)53(32-43(59)64-48(10,11)12)33-44(60)65-49(13,14)15;1-41(2,3)57-36(50)26-46(27-37(51)58-42(4,5)6)33(24-31-20-22-32(23-21-31)49(55)56)25-47(28-38(52)59-43(7,8)9)34-18-16-17-19-35(34)48(29-39(53)60-44(10,11)12)30-40(54)61-45(13,14)15;1-41(2,3)55-36(50)26-47(27-37(51)56-42(4,5)6)33(24-31-20-22-32(46)23-21-31)25-48(28-38(52)57-43(7,8)9)34-18-16-17-19-35(34)49(29-39(53)58-44(10,11)12)30-40(54)59-45(13,14)15;16-12(10-18-15-4-2-1-3-14(15)17)9-11-5-7-13(8-6-11)19(20)21;1-10-9(11)12-7-8-5-3-2-4-6-8;1-6(2,3)9-5(8)4-7;6-4-2-1-3-5(7)8-4;;/h22-25,38-40,54H,16-21,26-35H2,1-15H3;22-25,36-38,50H,16-21,26-33H2,1-15H3,(H,54,55);20-23,33-35H,16-19,24-30H2,1-15H3;20-23,33-35H,16-19,24-30,46H2,1-15H3;5-8,12,14-15,18H,1-4,9-10,16-17H2;2-6H,7H2,1H3,(H,10,11);4H2,1-3H3;1-3H2;2*1H4/t38-,39-,40-;36-,37+,38+;2*33-,34+,35+;12-,14+,15+;;;;;/m01111...../s1
InChIKeyMFGFTXAIYKZELV-IGXWMPCDSA-N
XLogP32.75
TPSA974.29 Ų
H-Bond Donors8
H-Bond Acceptors73
Rotatable Bonds88
Heavy Atoms309
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004430.54
LogP ≤ 532.75
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1073

Analyze benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-methylphenyl)propyl]amino]acetate;(2,5-dioxopyrrolidin-1-yl) 5-(4-methylanilino)-5-oxopentanoate;2-(methylamino)-6-[[5-(methylamino)-5-oxopentanoyl]amino]hexanoic acid
CID 159116223
(2,5-dihydroxypyrrol-1-yl) 5-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]-5-oxopentanoate
CID 91246154
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[bis(carboxymethyl)amino]-3-(4-nitrophenyl)propyl]amino]acetic acid
CID 15338669
5-O-tert-butyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 124544363
2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 158574891
2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-[3-(phenylmethoxycarbonylamino)propoxy]phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 67737026
tris(4-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide);bis(tert-butyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate);tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;methane
CID 161478326
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
tert-butyl 15-[[(2S)-5-[3-[4-[3-aminopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;tert-butyl 15-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-5-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-(phenylmethoxycarbonylamino)propyl]amino]butyl]amino]propylamino]-1,5-dioxopentan-2-yl]amino]-15-oxopentadecanoate;methane;4-[3-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[15-[(2-methylpropan-2-yl)oxy]-15-oxopentadecanoyl]amino]-5-oxopentanoyl]amino]propyl]amino]butyl]amino]propylamino]-4-oxobutanoic acid;oxolane-2,5-dione
CID 165108372
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
tert-butyl N-[2-[[1-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-3-(4-nitrophenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]ethyl]carbamate
CID 71143360

Frequently Asked Questions

What is the IUPAC name of benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine?
The IUPAC name of benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine (CID 159549894) is benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine.
What is the SMILES notation for benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine?
The canonical SMILES for benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine is C.C.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@@H](CCN(C(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Cc1ccc(NCCCC(=O)ON2C(=O)CCC2=O)cc1.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(N)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc(NCCCC(=O)O)cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)[C@H](Cc1ccc([N+](=O)[O-])cc1)CN(CC(=O)OC(C)(C)C)[C@H]1CCCC[C@@H]1N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.CNC(=O)OCc1ccccc1.N[C@@H](CN[C@H]1CCCC[C@@H]1N)Cc1ccc([N+](=O)[O-])cc1.O=C1CCCC(=O)O1.
What is the InChIKey of benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine?
The InChIKey is MFGFTXAIYKZELV-IGXWMPCDSA-N. The full InChI is InChI=1S/C53H85N5O14.C49H82N4O12.C45H74N4O12.C45H76N4O10.C15H24N4O2.C9H11NO2.C6H11BrO2.C5H6O3.2CH4/c1-49(2,3)67-44(62)32-55(33-45(63)68-50(4,5)6)38(31-36-22-24-37(25-23-36)54-29-18-21-43(61)72-58-41(59)26-27-42(58)60)28-30-57(48(66)71-53(13,14)15)40-20-17-16-19-39(40)56(34-46(64)69-51(7,8)9)35-47(65)70-52(10,11)12;1-45(2,3)61-40(56)29-51(30-41(57)62-46(4,5)6)36(27-34-22-24-35(25-23-34)50-26-18-21-39(54)55)28-52(31-42(58)63-47(7,8)9)37-19-16-17-20-38(37)53(32-43(59)64-48(10,11)12)33-44(60)65-49(13,14)15;1-41(2,3)57-36(50)26-46(27-37(51)58-42(4,5)6)33(24-31-20-22-32(23-21-31)49(55)56)25-47(28-38(52)59-43(7,8)9)34-18-16-17-19-35(34)48(29-39(53)60-44(10,11)12)30-40(54)61-45(13,14)15;1-41(2,3)55-36(50)26-47(27-37(51)56-42(4,5)6)33(24-31-20-22-32(46)23-21-31)25-48(28-38(52)57-43(7,8)9)34-18-16-17-19-35(34)49(29-39(53)58-44(10,11)12)30-40(54)59-45(13,14)15;16-12(10-18-15-4-2-1-3-14(15)17)9-11-5-7-13(8-6-11)19(20)21;1-10-9(11)12-7-8-5-3-2-4-6-8;1-6(2,3)9-5(8)4-7;6-4-2-1-3-5(7)8-4;;/h22-25,38-40,54H,16-21,26-35H2,1-15H3;22-25,36-38,50H,16-21,26-33H2,1-15H3,(H,54,55);20-23,33-35H,16-19,24-30H2,1-15H3;20-23,33-35H,16-19,24-30,46H2,1-15H3;5-8,12,14-15,18H,1-4,9-10,16-17H2;2-6H,7H2,1H3,(H,10,11);4H2,1-3H3;1-3H2;2*1H4/t38-,39-,40-;36-,37+,38+;2*33-,34+,35+;12-,14+,15+;;;;;/m01111...../s1.
What are the key properties of benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine?
benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine has a molecular weight of 4430.54 g/mol, XLogP of 32.75, 88 rotatable bonds, 8 hydrogen bond donors, and 73 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methylcarbamate;4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]anilino]butanoic acid;tert-butyl 2-[[(2R)-3-(4-aminophenyl)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]amino]acetate;tert-butyl 2-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-nitrophenyl)propyl]amino]acetate;tert-butyl 2-bromoacetate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(2R)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-4-[[(1S,2S)-2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]anilino]butanoate;methane;oxane-2,6-dione;trans-(1S,2S)-2-N-[(2R)-2-amino-3-(4-nitrophenyl)propyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 159549894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).