3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid

C103H147N27O37S5 — CID 56947135

About 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid

3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid (PubChem CID 56947135) has the molecular formula C103H147N27O37S5 and a molecular weight of 2515.80 g/mol. Its IUPAC name is 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid
• PubChem CID: 56947135
• Molecular Formula: C103H147N27O37S5
• Molecular Weight: 2515.80 g/mol
• Exact Mass: 2513.91
• IUPAC Name: 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid
• SMILES: [H]/N=C(\O)CCC(/N=C(\O)C(Cc1cnc[nH]1)/N=C(\O)C1CSSCC(N)/C(O)=N\C(C(C)O)/C(O)=N/C2CSSCC(/N=C(/O)C(CCC(=O)O)/N=C(/O)C(CCC(=O)O)/N=C(/O)C(CC(=O)O)/N=C(/O)C(C(C)O)/N=C(/O)C(CCSC)/N=C(/O)C(CC(=O)O)/N=C(/O)C(C/C(O)=N\[H])/N=C\2O)/C(O)=N/C(CC(C)C)/C(O)=N/C(C/C(O)=N/[H])/C(O)=N/C(Cc2ccccc2)/C(O)=N\1)/C(O)=N/C(CC(=O)O)/C(O)=N/C(/C(O)=N/C(/C(O)=N/C(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC)C(C)C
• InChI: InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)
• InChIKey: LXPHPKVWHQLBBA-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 1118.79 Ų
• H-Bond Donors: 37
• H-Bond Acceptors: 38
• Rotatable Bonds: 48
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2515.80
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	37
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid?

The IUPAC name of 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid (CID 56947135) is 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid.

What is the SMILES notation for 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid?

The canonical SMILES for 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid is [H]/N=C(\O)CCC(/N=C(\O)C(Cc1cnc[nH]1)/N=C(\O)C1CSSCC(N)/C(O)=N\C(C(C)O)/C(O)=N/C2CSSCC(/N=C(/O)C(CCC(=O)O)/N=C(/O)C(CCC(=O)O)/N=C(/O)C(CC(=O)O)/N=C(/O)C(C(C)O)/N=C(/O)C(CCSC)/N=C(/O)C(CC(=O)O)/N=C(/O)C(C/C(O)=N\[H])/N=C\2O)/C(O)=N/C(CC(C)C)/C(O)=N/C(C/C(O)=N/[H])/C(O)=N/C(Cc2ccccc2)/C(O)=N\1)/C(O)=N/C(CC(=O)O)/C(O)=N/C(/C(O)=N/C(/C(O)=N/C(Cc1c[nH]c2ccccc12)C(=O)O)C(C)CC)C(C)C.

What is the InChIKey of 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid?

The InChIKey is LXPHPKVWHQLBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167).

What are the key properties of 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid?

3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid has a molecular weight of 2515.80 g/mol, XLogP of 10.21, 48 rotatable bonds, 37 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[[2-[[[31-amino-39-benzyl-4,7-bis(2-carboxyethyl)-10,19-bis(carboxymethyl)-3,6,9,12,15,18,21,24,27,30,38,41,44,47-tetradecahydroxy-13,28-bis(1-hydroxyethyl)-22,42-bis(2-hydroxy-2-iminoethyl)-45-(2-methylpropyl)-16-(2-methylsulfanylethyl)-33,34,49,50-tetrathia-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecazabicyclo[23.22.4]henpentaconta-2,5,8,11,14,17,20,23,26,29,37,40,43,46-tetradecaen-36-yl]-hydroxymethylidene]amino]-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-4-[1-[1-[1-carboxy-2-(1H-indol-3-yl)ethyl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-4-hydroxybutanoic acid is sourced from PubChem (CID 56947135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).