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

C46H57BrFN11O12 — CID 170077585

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

(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid (PubChem CID 170077585) has the molecular formula C46H57BrFN11O12 and a molecular weight of 1054.93 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid
• PubChem CID: 170077585
• Molecular Formula: C46H57BrFN11O12
• Molecular Weight: 1054.93 g/mol
• Exact Mass: 1053.34
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)O)nc3)cc12
• InChI: InChI=1S/C46H57BrFN11O12/c1-27(60)43-33-18-29(4-7-35(33)59(57-43)24-42(64)58-23-31(48)19-36(58)45(65)56-44-32(28-2-3-28)5-8-37(47)55-44)30-20-52-38(53-21-30)22-54-41(63)26-71-17-15-69-13-11-51-40(62)25-70-16-14-68-12-10-50-39(61)9-6-34(49)46(66)67/h4-5,7-8,18,20-21,28,31,34,36H,2-3,6,9-17,19,22-26,49H2,1H3,(H,50,61)(H,51,62)(H,54,63)(H,66,67)(H,55,56,65)/t31-,34+,36+/m1/s1
• InChIKey: FXBZVRFPVAUOIO-SNPYLBBXSA-N
• XLogP: 1.42
• TPSA: 310.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.93
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
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)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid (CID 170077585) is (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid.

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

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C2CC2)c2ccc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)O)nc3)cc12.

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

The InChIKey is FXBZVRFPVAUOIO-SNPYLBBXSA-N. The full InChI is InChI=1S/C46H57BrFN11O12/c1-27(60)43-33-18-29(4-7-35(33)59(57-43)24-42(64)58-23-31(48)19-36(58)45(65)56-44-32(28-2-3-28)5-8-37(47)55-44)30-20-52-38(53-21-30)22-54-41(63)26-71-17-15-69-13-11-51-40(62)25-70-16-14-68-12-10-50-39(61)9-6-34(49)46(66)67/h4-5,7-8,18,20-21,28,31,34,36H,2-3,6,9-17,19,22-26,49H2,1H3,(H,50,61)(H,51,62)(H,54,63)(H,66,67)(H,55,56,65)/t31-,34+,36+/m1/s1.

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

(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid has a molecular weight of 1054.93 g/mol, XLogP of 1.42, 29 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid is sourced from PubChem (CID 170077585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).