(2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid

C48H60BrN9O12 — CID 158521692

About (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid (PubChem CID 158521692) has the molecular formula C48H60BrN9O12 and a molecular weight of 1034.96 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid
• PubChem CID: 158521692
• Molecular Formula: C48H60BrN9O12
• Molecular Weight: 1034.96 g/mol
• Exact Mass: 1033.35
• IUPAC Name: (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-c3cnc(CCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)nc3)cc12
• InChI: InChI=1S/C48H60BrN9O12/c1-28-6-10-39(49)54-46(28)55-47(64)45-36-21-32(36)24-57(45)42(63)25-58-44-29(2)19-31(20-37(44)43(56-58)30(3)59)33-22-52-40(53-23-33)11-8-35(61)26-69-17-16-68-14-12-51-41(62)27-70-18-15-67-13-4-5-34(60)7-9-38(50)48(65)66/h6,10,19-20,22-23,32,36,38,45H,4-5,7-9,11-18,21,24-27,50H2,1-3H3,(H,51,62)(H,65,66)(H,54,55,64)/t32-,36-,38+,45+/m1/s1
• InChIKey: XAAOCIDTXHZYIM-ZHZQKYILSA-N
• XLogP: 3.18
• TPSA: 286.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.96
LogP ≤ 5	3.18
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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid (CID 158521692) is (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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]3C[C@H]3[C@H]2C(=O)Nc2nc(Br)ccc2C)c2c(C)cc(-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The InChIKey is XAAOCIDTXHZYIM-ZHZQKYILSA-N. The full InChI is InChI=1S/C48H60BrN9O12/c1-28-6-10-39(49)54-46(28)55-47(64)45-36-21-32(36)24-57(45)42(63)25-58-44-29(2)19-31(20-37(44)43(56-58)30(3)59)33-22-52-40(53-23-33)11-8-35(61)26-69-17-16-68-14-12-51-41(62)27-70-18-15-67-13-4-5-34(60)7-9-38(50)48(65)66/h6,10,19-20,22-23,32,36,38,45H,4-5,7-9,11-18,21,24-27,50H2,1-3H3,(H,51,62)(H,65,66)(H,54,55,64)/t32-,36-,38+,45+/m1/s1.

What are the key properties of (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid has a molecular weight of 1034.96 g/mol, XLogP of 3.18, 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-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid is sourced from PubChem (CID 158521692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).