(2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid

C57H53N9O13S — CID 155490090

About (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid

(2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid (PubChem CID 155490090) has the molecular formula C57H53N9O13S and a molecular weight of 1104.17 g/mol. Its IUPAC name is (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid
• PubChem CID: 155490090
• Molecular Formula: C57H53N9O13S
• Molecular Weight: 1104.17 g/mol
• Exact Mass: 1103.35
• IUPAC Name: (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid
• SMILES: Nc1ccc(-c2cn([C@@H](Cc3ccc(-c4ccccc4O)cc3)C(=O)NCCC(=O)N[C@H](CC(=O)N[C@H](CCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C(=O)O)C(=O)O)nn2)cc1
• InChI: InChI=1S/C57H53N9O13S/c58-34-14-12-33(13-15-34)45-30-66(65-64-45)46(25-31-8-10-32(11-9-31)38-5-1-2-7-47(38)69)52(72)59-24-22-50(70)63-44(54(75)76)29-51(71)62-43(53(73)74)6-3-4-23-60-56(80)61-35-16-19-40-39(26-35)55(77)79-57(40)41-20-17-36(67)27-48(41)78-49-28-37(68)18-21-42(49)57/h1-2,5,7-21,26-28,30,43-44,46,67-69H,3-4,6,22-25,29,58H2,(H,59,72)(H,62,71)(H,63,70)(H,73,74)(H,75,76)(H2,60,61,80)/t43-,44-,46+/m1/s1
• InChIKey: FTPULSLCQVAYCI-SJHFPMLJSA-N
• XLogP: 5.86
• TPSA: 338.91 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1104.17
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

The IUPAC name of (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid (CID 155490090) is (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid.

What is the SMILES notation for (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

The canonical SMILES for (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid is Nc1ccc(-c2cn([C@@H](Cc3ccc(-c4ccccc4O)cc3)C(=O)NCCC(=O)N[C@H](CC(=O)N[C@H](CCCCNC(=S)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)C(=O)O)C(=O)O)nn2)cc1.

What is the InChIKey of (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

The InChIKey is FTPULSLCQVAYCI-SJHFPMLJSA-N. The full InChI is InChI=1S/C57H53N9O13S/c58-34-14-12-33(13-15-34)45-30-66(65-64-45)46(25-31-8-10-32(11-9-31)38-5-1-2-7-47(38)69)52(72)59-24-22-50(70)63-44(54(75)76)29-51(71)62-43(53(73)74)6-3-4-23-60-56(80)61-35-16-19-40-39(26-35)55(77)79-57(40)41-20-17-36(67)27-48(41)78-49-28-37(68)18-21-42(49)57/h1-2,5,7-21,26-28,30,43-44,46,67-69H,3-4,6,22-25,29,58H2,(H,59,72)(H,62,71)(H,63,70)(H,73,74)(H,75,76)(H2,60,61,80)/t43-,44-,46+/m1/s1.

What are the key properties of (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid?

(2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid has a molecular weight of 1104.17 g/mol, XLogP of 5.86, 21 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(3R)-3-[3-[[(2S)-2-[4-(4-aminophenyl)triazol-1-yl]-3-[4-(2-hydroxyphenyl)phenyl]propanoyl]amino]propanoylamino]-3-carboxypropanoyl]amino]-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]hexanoic acid is sourced from PubChem (CID 155490090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).