4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid

C66H91N19O24S — CID 163185060

About 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid

4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid (PubChem CID 163185060) has the molecular formula C66H91N19O24S and a molecular weight of 1566.63 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid
• PubChem CID: 163185060
• Molecular Formula: C66H91N19O24S
• Molecular Weight: 1566.63 g/mol
• Exact Mass: 1565.62
• IUPAC Name: 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid
• SMILES: [H]/N=C(\O)CC(/N=C(\O)C(C/C(O)=N/[H])/N=C(\O)C(C)/N=C(\O)C(CCC(=O)O)/N=C(\O)C(C/C(O)=N/[H])/N=C(\O)C(Cc1c[nH]c2ccccc12)/N=C(\O)C(CS)/N=C(\O)C(Cc1ccc(O)cc1)/N=C(\O)C(/N=C(\O)C1CCCN1C(=O)C/N=C(\O)C(CO)/N=C(\O)CN)C(C)O)C(=O)N1CCCC1/C(O)=N/CC(=O)O
• InChI: InChI=1S/C66H91N19O24S/c1-30(55(98)77-40(21-47(68)89)61(104)81-42(23-49(70)91)66(109)85-18-6-9-45(85)63(106)73-27-53(96)97)74-57(100)37(15-16-52(94)95)76-60(103)41(22-48(69)90)79-59(102)39(20-33-25-71-36-8-4-3-7-35(33)36)78-62(105)44(29-110)82-58(101)38(19-32-11-13-34(88)14-12-32)80-65(108)54(31(2)87)83-64(107)46-10-5-17-84(46)51(93)26-72-56(99)43(28-86)75-50(92)24-67/h3-4,7-8,11-14,25,30-31,37-46,54,71,86-88,110H,5-6,9-10,15-24,26-29,67H2,1-2H3,(H2,68,89)(H2,69,90)(H2,70,91)(H,72,99)(H,73,106)(H,74,100)(H,75,92)(H,76,103)(H,77,98)(H,78,105)(H,79,102)(H,80,108)(H,81,104)(H,82,101)(H,83,107)(H,94,95)(H,96,97)
• InChIKey: CYCBEOBJNJNJLP-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 741.04 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid (CID 163185060) is 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid is [H]/N=C(\O)CC(/N=C(\O)C(C/C(O)=N/[H])/N=C(\O)C(C)/N=C(\O)C(CCC(=O)O)/N=C(\O)C(C/C(O)=N/[H])/N=C(\O)C(Cc1c[nH]c2ccccc12)/N=C(\O)C(CS)/N=C(\O)C(Cc1ccc(O)cc1)/N=C(\O)C(/N=C(\O)C1CCCN1C(=O)C/N=C(\O)C(CO)/N=C(\O)CN)C(C)O)C(=O)N1CCCC1/C(O)=N/CC(=O)O.

What is the InChIKey of 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid?

The InChIKey is CYCBEOBJNJNJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H91N19O24S/c1-30(55(98)77-40(21-47(68)89)61(104)81-42(23-49(70)91)66(109)85-18-6-9-45(85)63(106)73-27-53(96)97)74-57(100)37(15-16-52(94)95)76-60(103)41(22-48(69)90)79-59(102)39(20-33-25-71-36-8-4-3-7-35(33)36)78-62(105)44(29-110)82-58(101)38(19-32-11-13-34(88)14-12-32)80-65(108)54(31(2)87)83-64(107)46-10-5-17-84(46)51(93)26-72-56(99)43(28-86)75-50(92)24-67/h3-4,7-8,11-14,25,30-31,37-46,54,71,86-88,110H,5-6,9-10,15-24,26-29,67H2,1-2H3,(H2,68,89)(H2,69,90)(H2,70,91)(H,72,99)(H,73,106)(H,74,100)(H,75,92)(H,76,103)(H,77,98)(H,78,105)(H,79,102)(H,80,108)(H,81,104)(H,82,101)(H,83,107)(H,94,95)(H,96,97).

What are the key properties of 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid?

4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid has a molecular weight of 1566.63 g/mol, XLogP of 2.81, 43 rotatable bonds, 26 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[[2-[[2-[[[1-[2-[[2-[(2-amino-1-hydroxyethylidene)amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1,3-dihydroxybutylidene]amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-1-hydroxy-3-sulfanylpropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-5-[1-[1-[1-[2-[N-(carboxymethyl)-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-4-hydroxy-4-imino-1-oxobutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxypropan-2-yl]imino-5-hydroxypentanoic acid is sourced from PubChem (CID 163185060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).