(2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid

C45H55BrFN9O12 — CID 160838259

About (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid

(2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid (PubChem CID 160838259) has the molecular formula C45H55BrFN9O12 and a molecular weight of 1012.89 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid
• PubChem CID: 160838259
• Molecular Formula: C45H55BrFN9O12
• Molecular Weight: 1012.89 g/mol
• Exact Mass: 1011.31
• IUPAC Name: (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)nc3)cc12
• InChI: InChI=1S/C45H55BrFN9O12/c1-28(57)43-34-20-29(7-11-36(34)56(54-43)25-42(61)55-24-31(47)21-37(55)44(62)53-40-6-2-5-38(46)52-40)30-22-50-39(51-23-30)12-9-33(59)26-67-18-17-66-15-13-49-41(60)27-68-19-16-65-14-3-4-32(58)8-10-35(48)45(63)64/h2,5-7,11,20,22-23,31,35,37H,3-4,8-10,12-19,21,24-27,48H2,1H3,(H,49,60)(H,63,64)(H,52,53,62)/t31-,35+,37+/m1/s1
• InChIKey: JUVXQORLBPDCKI-AXQMAJFUSA-N
• XLogP: 2.66
• TPSA: 286.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.89
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid (CID 160838259) is (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)nc3)cc12.

What is the InChIKey of (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The InChIKey is JUVXQORLBPDCKI-AXQMAJFUSA-N. The full InChI is InChI=1S/C45H55BrFN9O12/c1-28(57)43-34-20-29(7-11-36(34)56(54-43)25-42(61)55-24-31(47)21-37(55)44(62)53-40-6-2-5-38(46)52-40)30-22-50-39(51-23-30)12-9-33(59)26-67-18-17-66-15-13-49-41(60)27-68-19-16-65-14-3-4-32(58)8-10-35(48)45(63)64/h2,5-7,11,20,22-23,31,35,37H,3-4,8-10,12-19,21,24-27,48H2,1H3,(H,49,60)(H,63,64)(H,52,53,62)/t31-,35+,37+/m1/s1.

What are the key properties of (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

(2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid has a molecular weight of 1012.89 g/mol, XLogP of 2.66, 30 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid is sourced from PubChem (CID 160838259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).