(2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane

C160H216N24O40 — CID 162039063

IUPAC(2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C(=O)O)cc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(CC(=O)O)C1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C49H57N7O11.C28H37N5O8.C26H30N2O6.C23H29N5O6.C21H22N2O8.C7H17N3O.6CH4/c1-49(2,3)67-47(60)53-21-22-55(48(61)64-29-39-37-13-7-5-11-35(37)36-12-6-8-14-38(36)39)34(28-53)25-44(57)54(26-31-16-19-42-43(23-31)66-30-65-42)27-33-18-17-32(24-41(33)56(62)63)45(58)52-46(59)40(51-4)15-9-10-20-50;1-28(2,3)41-27(36)32(15-18-8-11-23-24(13-18)40-17-39-23)16-20-10-9-19(14-22(20)33(37)38)25(34)31-26(35)21(30-4)7-5-6-12-29;1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-25-18(4-2-3-9-24)23(30)27-22(29)16-6-7-17(19(11-16)28(31)32)13-26-12-15-5-8-20-21(10-15)34-14-33-20;1-21(2,3)31-20(26)22(10-13-4-7-17-18(8-13)30-12-29-17)11-15-6-5-14(19(24)25)9-16(15)23(27)28;1-10-6(7(9)11)4-2-3-5-8;;;;;;/h5-8,11-14,16-19,23-24,34,39-40,51H,9-10,15,20-22,25-30,50H2,1-4H3,(H,52,58,59);8-11,13-14,21,30H,5-7,12,15-17,29H2,1-4H3,(H,31,34,35);4-11,17,22H,12-16H2,1-3H3,(H,29,30);5-8,10-11,18,25-26H,2-4,9,12-14,24H2,1H3,(H,27,29,30);4-9H,10-12H2,1-3H3,(H,24,25);6,10H,2-5,8H2,1H3,(H2,9,11);6*1H4/t34?,40-;21-;;18-;;6-;;;;;;/m00.0.0....../s1
InChIKeyYXAIWHBJGJJMJS-OCWPLQNUSA-N
MW3115.62 g/mol
LogP22.20
Rot. Bonds56

About (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane

(2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane (PubChem CID 162039063) has the molecular formula C160H216N24O40 and a molecular weight of 3115.62 g/mol. Its IUPAC name is (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane.

Molecular Properties

Compound Name(2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane
PubChem CID162039063
Molecular FormulaC160H216N24O40
Molecular Weight3115.62 g/mol
Exact Mass3113.56
IUPAC Name(2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane
SMILESC.C.C.C.C.C.CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C(=O)O)cc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(CC(=O)O)C1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C49H57N7O11.C28H37N5O8.C26H30N2O6.C23H29N5O6.C21H22N2O8.C7H17N3O.6CH4/c1-49(2,3)67-47(60)53-21-22-55(48(61)64-29-39-37-13-7-5-11-35(37)36-12-6-8-14-38(36)39)34(28-53)25-44(57)54(26-31-16-19-42-43(23-31)66-30-65-42)27-33-18-17-32(24-41(33)56(62)63)45(58)52-46(59)40(51-4)15-9-10-20-50;1-28(2,3)41-27(36)32(15-18-8-11-23-24(13-18)40-17-39-23)16-20-10-9-19(14-22(20)33(37)38)25(34)31-26(35)21(30-4)7-5-6-12-29;1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-25-18(4-2-3-9-24)23(30)27-22(29)16-6-7-17(19(11-16)28(31)32)13-26-12-15-5-8-20-21(10-15)34-14-33-20;1-21(2,3)31-20(26)22(10-13-4-7-17-18(8-13)30-12-29-17)11-15-6-5-14(19(24)25)9-16(15)23(27)28;1-10-6(7(9)11)4-2-3-5-8;;;;;;/h5-8,11-14,16-19,23-24,34,39-40,51H,9-10,15,20-22,25-30,50H2,1-4H3,(H,52,58,59);8-11,13-14,21,30H,5-7,12,15-17,29H2,1-4H3,(H,31,34,35);4-11,17,22H,12-16H2,1-3H3,(H,29,30);5-8,10-11,18,25-26H,2-4,9,12-14,24H2,1H3,(H,27,29,30);4-9H,10-12H2,1-3H3,(H,24,25);6,10H,2-5,8H2,1H3,(H2,9,11);6*1H4/t34?,40-;21-;;18-;;6-;;;;;;/m00.0.0....../s1
InChIKeyYXAIWHBJGJJMJS-OCWPLQNUSA-N
XLogP22.20
TPSA864.38 Ų
H-Bond Donors15
H-Bond Acceptors47
Rotatable Bonds56
Heavy Atoms224
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003115.62
LogP ≤ 522.20
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane with MolForge

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Related Compounds

tert-butyl 3-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 59119832
1-(1,3-benzodioxol-5-yl)-N-[[4-(hydroperoxymethyl)-2-nitrophenyl]methyl]-N-methylmethanamine;1-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrophenyl]propan-1-one;bis(N-(1,3-benzodioxol-5-ylmethyl)-2-(1,4-dimethylpiperazin-2-yl)-N-[(2-nitro-4-propanoylphenyl)methyl]acetamide);1-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-3-nitrophenyl]propan-1-one;ethane;2-(2-hydroperoxyethyl)-1,4-dimethylpiperazine;bis(methylidenevanadium)
CID 158453564
4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-nitrobenzoic acid
CID 22134371
4-[[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]methyl]-3-nitrobenzoic acid
CID 54197477
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) (2R)-2-[(5-bromo-1-oxo-3H-2-benzofuran-4-yl)oxymethyl]piperazine-1,4-dicarboxylate
CID 170728996
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
4-(1,3-benzodioxol-5-ylmethylamino)-3-nitro-N-propan-2-ylbenzamide
CID 46681407
2-[9H-fluoren-9-ylmethoxycarbonyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-3-yl]amino]acetic acid
CID 165466304
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[[(2S)-1-iminobutan-2-yl]carbamoyl]piperazine-1,4-dicarboxylate
CID 71028225
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane?
The IUPAC name of (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane (CID 162039063) is (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane.
What is the SMILES notation for (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane?
The canonical SMILES for (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane is C.C.C.C.C.C.CC(C)(C)OC(=O)N(Cc1ccc2c(c1)OCO2)Cc1ccc(C(=O)O)cc1[N+](=O)[O-].CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C(CC(=O)O)C1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)CC2CN(C(=O)OC(C)(C)C)CCN2C(=O)OCC2c3ccccc3-c3ccccc32)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CN(Cc2ccc3c(c2)OCO3)C(=O)OC(C)(C)C)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(=O)NC(=O)c1ccc(CNCc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.CN[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane?
The InChIKey is YXAIWHBJGJJMJS-OCWPLQNUSA-N. The full InChI is InChI=1S/C49H57N7O11.C28H37N5O8.C26H30N2O6.C23H29N5O6.C21H22N2O8.C7H17N3O.6CH4/c1-49(2,3)67-47(60)53-21-22-55(48(61)64-29-39-37-13-7-5-11-35(37)36-12-6-8-14-38(36)39)34(28-53)25-44(57)54(26-31-16-19-42-43(23-31)66-30-65-42)27-33-18-17-32(24-41(33)56(62)63)45(58)52-46(59)40(51-4)15-9-10-20-50;1-28(2,3)41-27(36)32(15-18-8-11-23-24(13-18)40-17-39-23)16-20-10-9-19(14-22(20)33(37)38)25(34)31-26(35)21(30-4)7-5-6-12-29;1-26(2,3)34-24(31)27-12-13-28(17(15-27)14-23(29)30)25(32)33-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22;1-25-18(4-2-3-9-24)23(30)27-22(29)16-6-7-17(19(11-16)28(31)32)13-26-12-15-5-8-20-21(10-15)34-14-33-20;1-21(2,3)31-20(26)22(10-13-4-7-17-18(8-13)30-12-29-17)11-15-6-5-14(19(24)25)9-16(15)23(27)28;1-10-6(7(9)11)4-2-3-5-8;;;;;;/h5-8,11-14,16-19,23-24,34,39-40,51H,9-10,15,20-22,25-30,50H2,1-4H3,(H,52,58,59);8-11,13-14,21,30H,5-7,12,15-17,29H2,1-4H3,(H,31,34,35);4-11,17,22H,12-16H2,1-3H3,(H,29,30);5-8,10-11,18,25-26H,2-4,9,12-14,24H2,1H3,(H,27,29,30);4-9H,10-12H2,1-3H3,(H,24,25);6,10H,2-5,8H2,1H3,(H2,9,11);6*1H4/t34?,40-;21-;;18-;;6-;;;;;;/m00.0.0....../s1.
What are the key properties of (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane?
(2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane has a molecular weight of 3115.62 g/mol, XLogP of 22.20, 56 rotatable bonds, 15 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(methylamino)hexanamide;N-[(2S)-6-amino-2-(methylamino)hexanoyl]-4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-nitrobenzamide;4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid;tert-butyl N-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl]-N-(1,3-benzodioxol-5-ylmethyl)carbamate;4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) 2-[2-[[4-[[(2S)-6-amino-2-(methylamino)hexanoyl]carbamoyl]-2-nitrophenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl]piperazine-1,4-dicarboxylate;2-[1-(9H-fluoren-9-ylmethoxycarbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]acetic acid;methane is sourced from PubChem (CID 162039063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).