(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid

C48H62BrN7O16 — CID 159357618

About (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid

(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid (PubChem CID 159357618) has the molecular formula C48H62BrN7O16 and a molecular weight of 1072.96 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid.

Molecular Properties

• Compound Name: (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid
• PubChem CID: 159357618
• Molecular Formula: C48H62BrN7O16
• Molecular Weight: 1072.96 g/mol
• Exact Mass: 1071.34
• IUPAC Name: (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)cc12
• InChI: InChI=1S/C48H62BrN7O16/c1-27-6-11-38(49)52-45(27)53-46(62)34-20-48(3)21-37(48)56(34)40(60)22-55-33-10-8-30(19-31(33)42(54-55)28(2)57)71-35-23-69-44-36(24-70-43(35)44)72-41(61)26-68-18-16-66-14-12-51-39(59)25-67-17-15-65-13-4-5-29(58)7-9-32(50)47(63)64/h6,8,10-11,19,32,34-37,43-44H,4-5,7,9,12-18,20-26,50H2,1-3H3,(H,51,59)(H,63,64)(H,52,53,62)/t32-,34-,35+,36+,37+,43+,44+,48-/m0/s1
• InChIKey: UXIAQKSCHHITIL-IHDTZZQCSA-N
• XLogP: 1.90
• TPSA: 297.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 29
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.96
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid (CID 159357618) is (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid.

What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The canonical SMILES for (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)cc12.

What is the InChIKey of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

The InChIKey is UXIAQKSCHHITIL-IHDTZZQCSA-N. The full InChI is InChI=1S/C48H62BrN7O16/c1-27-6-11-38(49)52-45(27)53-46(62)34-20-48(3)21-37(48)56(34)40(60)22-55-33-10-8-30(19-31(33)42(54-55)28(2)57)71-35-23-69-44-36(24-70-43(35)44)72-41(61)26-68-18-16-66-14-12-51-39(59)25-67-17-15-65-13-4-5-29(58)7-9-32(50)47(63)64/h6,8,10-11,19,32,34-37,43-44H,4-5,7,9,12-18,20-26,50H2,1-3H3,(H,51,59)(H,63,64)(H,52,53,62)/t32-,34-,35+,36+,37+,43+,44+,48-/m0/s1.

What are the key properties of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid?

(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid has a molecular weight of 1072.96 g/mol, XLogP of 1.90, 29 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid is sourced from PubChem (CID 159357618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).