2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid

C42H52N8O8 — CID 86578379

About 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid

2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid (PubChem CID 86578379) has the molecular formula C42H52N8O8 and a molecular weight of 796.93 g/mol. Its IUPAC name is 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid
• PubChem CID: 86578379
• Molecular Formula: C42H52N8O8
• Molecular Weight: 796.93 g/mol
• Exact Mass: 796.39
• IUPAC Name: 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid
• SMILES: CC(C)C(NCC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC6(CN5C(=O)[C@@H](NCC(=O)O)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1
• InChI: InChI=1S/C42H52N8O8/c1-24(2)36(43-21-34(51)52)40(55)49-15-5-6-32(49)38-45-19-30(47-38)28-11-7-26(8-12-28)27-9-13-29(14-10-27)31-20-46-39(48-31)33-18-42(57-16-17-58-42)23-50(33)41(56)37(25(3)4)44-22-35(53)54/h7-14,19-20,24-25,32-33,36-37,43-44H,5-6,15-18,21-23H2,1-4H3,(H,45,47)(H,46,48)(H,51,52)(H,53,54)/t32?,33?,36?,37-/m0/s1
• InChIKey: XJCNVWKQWCYUBN-RUSYFZRISA-N
• XLogP: 4.21
• TPSA: 215.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.93
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid (CID 86578379) is 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid is CC(C)C(NCC(=O)O)C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CC6(CN5C(=O)[C@@H](NCC(=O)O)C(C)C)OCCO6)[nH]4)cc3)cc2)[nH]1.

What is the InChIKey of 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

The InChIKey is XJCNVWKQWCYUBN-RUSYFZRISA-N. The full InChI is InChI=1S/C42H52N8O8/c1-24(2)36(43-21-34(51)52)40(55)49-15-5-6-32(49)38-45-19-30(47-38)28-11-7-26(8-12-28)27-9-13-29(14-10-27)31-20-46-39(48-31)33-18-42(57-16-17-58-42)23-50(33)41(56)37(25(3)4)44-22-35(53)54/h7-14,19-20,24-25,32-33,36-37,43-44H,5-6,15-18,21-23H2,1-4H3,(H,45,47)(H,46,48)(H,51,52)(H,53,54)/t32?,33?,36?,37-/m0/s1.

What are the key properties of 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid?

2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid has a molecular weight of 796.93 g/mol, XLogP of 4.21, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[2-[5-[4-[4-[2-[7-[(2S)-2-(carboxymethylamino)-3-methylbutanoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]acetic acid is sourced from PubChem (CID 86578379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).