2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

C71H89N9O23S — CID 118030009

About 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 118030009) has the molecular formula C71H89N9O23S and a molecular weight of 1468.60 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 118030009
• Molecular Formula: C71H89N9O23S
• Molecular Weight: 1468.60 g/mol
• Exact Mass: 1467.58
• IUPAC Name: 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCOCCOCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4OC4C=C(O)C=CC43)ccc2O)CC(=O)O)c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C71H89N9O23S/c81-48-13-16-52-58(37-48)102-59-38-49(82)14-17-53(59)71(52)51-15-12-47(36-50(51)68(98)103-71)76-70(104)75-27-31-101-33-32-100-30-26-74-62(87)22-11-44-9-20-57(84)46(35-44)40-80(42-65(92)93)29-28-79(41-64(90)91)39-45-34-43(8-19-56(45)83)10-21-61(86)73-24-4-1-2-7-60(85)72-25-5-3-6-54(66(94)95)77-69(99)78-55(67(96)97)18-23-63(88)89/h8-9,12-17,19-20,34-38,52,54-55,58,81-84H,1-7,10-11,18,21-33,39-42H2,(H,72,85)(H,73,86)(H,74,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,75,76,104)(H2,77,78,99)
• InChIKey: JFFWHPWRFLSXKH-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 480.38 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 21
• Rotatable Bonds: 45
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 118030009) is 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)CCCCCNC(=O)CCc1ccc(O)c(CN(CCN(CC(=O)O)Cc2cc(CCC(=O)NCCOCCOCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4OC4C=C(O)C=CC43)ccc2O)CC(=O)O)c1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JFFWHPWRFLSXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H89N9O23S/c81-48-13-16-52-58(37-48)102-59-38-49(82)14-17-53(59)71(52)51-15-12-47(36-50(51)68(98)103-71)76-70(104)75-27-31-101-33-32-100-30-26-74-62(87)22-11-44-9-20-57(84)46(35-44)40-80(42-65(92)93)29-28-79(41-64(90)91)39-45-34-43(8-19-56(45)83)10-21-61(86)73-24-4-1-2-7-60(85)72-25-5-3-6-54(66(94)95)77-69(99)78-55(67(96)97)18-23-63(88)89/h8-9,12-17,19-20,34-38,52,54-55,58,81-84H,1-7,10-11,18,21-33,39-42H2,(H,72,85)(H,73,86)(H,74,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,96,97)(H2,75,76,104)(H2,77,78,99).

What are the key properties of 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1468.60 g/mol, XLogP of 4.11, 45 rotatable bonds, 16 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[6-[3-[3-[[carboxymethyl-[2-[carboxymethyl-[[5-[3-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-4a,9a-dihydroxanthene]-5-yl)carbamothioylamino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2-hydroxyphenyl]methyl]amino]ethyl]amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 118030009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).