(2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

C56H67FN6O17 — CID 158912014

About (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid

(2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (PubChem CID 158912014) has the molecular formula C56H67FN6O17 and a molecular weight of 1115.17 g/mol. Its IUPAC name is (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• PubChem CID: 158912014
• Molecular Formula: C56H67FN6O17
• Molecular Weight: 1115.17 g/mol
• Exact Mass: 1114.45
• IUPAC Name: (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(-c3cccc4n[nH]c(CC(=O)CCCCCNC(=O)C[C@H](N)C(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c34)cc2)c1
• InChI: InChI=1S/C56H67FN6O17/c1-31-9-17-41(57)36(24-31)27-39(66)25-32-10-12-33(13-11-32)40-7-5-8-43-52(40)46(63-62-43)29-37(64)6-3-2-4-23-59-50(70)30-42(58)47(67)28-35(54(75)76)15-21-49(69)60-44(55(77)78)18-16-38(65)26-34(53(73)74)14-20-48(68)61-45(56(79)80)19-22-51(71)72/h5,7-13,17,24,34-35,42,44-45H,2-4,6,14-16,18-23,25-30,58H2,1H3,(H,59,70)(H,60,69)(H,61,68)(H,62,63)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t34-,35-,42+,44+,45+/m1/s1
• InChIKey: ULWJRXPPUVYDFK-MQDOCZDXSA-N
• XLogP: 4.20
• TPSA: 396.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.17
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The IUPAC name of (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid (CID 158912014) is (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid.

What is the SMILES notation for (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The canonical SMILES for (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is Cc1ccc(F)c(CC(=O)Cc2ccc(-c3cccc4n[nH]c(CC(=O)CCCCCNC(=O)C[C@H](N)C(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c34)cc2)c1.

What is the InChIKey of (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

The InChIKey is ULWJRXPPUVYDFK-MQDOCZDXSA-N. The full InChI is InChI=1S/C56H67FN6O17/c1-31-9-17-41(57)36(24-31)27-39(66)25-32-10-12-33(13-11-32)40-7-5-8-43-52(40)46(63-62-43)29-37(64)6-3-2-4-23-59-50(70)30-42(58)47(67)28-35(54(75)76)15-21-49(69)60-44(55(77)78)18-16-38(65)26-34(53(73)74)14-20-48(68)61-45(56(79)80)19-22-51(71)72/h5,7-13,17,24,34-35,42,44-45H,2-4,6,14-16,18-23,25-30,58H2,1H3,(H,59,70)(H,60,69)(H,61,68)(H,62,63)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)/t34-,35-,42+,44+,45+/m1/s1.

What are the key properties of (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid?

(2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid has a molecular weight of 1115.17 g/mol, XLogP of 4.20, 38 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid is sourced from PubChem (CID 158912014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).