3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid

C70H79N11O21S2 — CID 121386837

About 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid

3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid (PubChem CID 121386837) has the molecular formula C70H79N11O21S2 and a molecular weight of 1474.59 g/mol. Its IUPAC name is 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid
• PubChem CID: 121386837
• Molecular Formula: C70H79N11O21S2
• Molecular Weight: 1474.59 g/mol
• Exact Mass: 1473.49
• IUPAC Name: 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc1OCCOCC/N=C(\N)[C@H](CS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O)(C3)C2
• InChI: InChI=1S/C70H79N11O21S2/c1-38-44(42-14-15-45(75-55(42)62(89)90)47-26-39-8-7-9-43(54(39)76-47)61(88)78-65-77-46-10-5-6-11-50(46)103-65)28-73-81(38)37-69-32-67(2)31-68(3,33-69)35-70(34-67,36-69)100-23-21-79(4)66(93)99-29-40-12-13-41(101-64-58(87)56(85)57(86)59(102-64)63(91)92)27-49(40)98-25-24-97-22-19-72-60(71)48(30-104(94,95)96)74-51(82)18-20-80-52(83)16-17-53(80)84/h5-17,26-28,48,56-59,64,76,85-87H,18-25,29-37H2,1-4H3,(H2,71,72)(H,74,82)(H,89,90)(H,91,92)(H,77,78,88)(H,94,95,96)/t48-,56-,57-,58+,59-,64+,67?,68?,69?,70?/m0/s1
• InChIKey: WEKJMJUJWVXUFD-FSNNMRSDSA-N
• XLogP: 5.08
• TPSA: 458.70 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 24
• Rotatable Bonds: 30
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1474.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid?

The IUPAC name of 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid (CID 121386837) is 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(-c3cc4cccc(C(=O)Nc5nc6ccccc6s5)c4[nH]3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN(C)C(=O)OCc1ccc(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc1OCCOCC/N=C(\N)[C@H](CS(=O)(=O)O)NC(=O)CCN1C(=O)C=CC1=O)(C3)C2.

What is the InChIKey of 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid?

The InChIKey is WEKJMJUJWVXUFD-FSNNMRSDSA-N. The full InChI is InChI=1S/C70H79N11O21S2/c1-38-44(42-14-15-45(75-55(42)62(89)90)47-26-39-8-7-9-43(54(39)76-47)61(88)78-65-77-46-10-5-6-11-50(46)103-65)28-73-81(38)37-69-32-67(2)31-68(3,33-69)35-70(34-67,36-69)100-23-21-79(4)66(93)99-29-40-12-13-41(101-64-58(87)56(85)57(86)59(102-64)63(91)92)27-49(40)98-25-24-97-22-19-72-60(71)48(30-104(94,95)96)74-51(82)18-20-80-52(83)16-17-53(80)84/h5-17,26-28,48,56-59,64,76,85-87H,18-25,29-37H2,1-4H3,(H2,71,72)(H,74,82)(H,89,90)(H,91,92)(H,77,78,88)(H,94,95,96)/t48-,56-,57-,58+,59-,64+,67?,68?,69?,70?/m0/s1.

What are the key properties of 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid?

3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 1474.59 g/mol, XLogP of 5.08, 30 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-[2-[[2-[2-[2-[[(2R)-1-amino-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-sulfopropylidene]amino]ethoxy]ethoxy]-4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[7-(1,3-benzothiazol-2-ylcarbamoyl)-1H-indol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121386837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).