methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

C44H52N8O6 — CID 58257406

About methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58257406) has the molecular formula C44H52N8O6 and a molecular weight of 788.95 g/mol. Its IUPAC name is methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58257406
• Molecular Formula: C44H52N8O6
• Molecular Weight: 788.95 g/mol
• Exact Mass: 788.40
• IUPAC Name: methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)nc2)[nH]1)C(C)C
• InChI: InChI=1S/C44H52N8O6/c1-25(2)32(21-38(53)57-5)42(54)51-17-7-9-36(51)40-47-24-35(49-40)31-15-16-33(45-22-31)29-13-11-28-20-30(14-12-27(28)19-29)34-23-46-41(48-34)37-10-8-18-52(37)43(55)39(26(3)4)50-44(56)58-6/h11-16,19-20,22-26,32,36-37,39H,7-10,17-18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t32-,36-,37-,39-/m0/s1
• InChIKey: DJIIGPFUQPIWHP-SWGXNYRGSA-N
• XLogP: 7.22
• TPSA: 175.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.95
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58257406) is methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)nc2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

The InChIKey is DJIIGPFUQPIWHP-SWGXNYRGSA-N. The full InChI is InChI=1S/C44H52N8O6/c1-25(2)32(21-38(53)57-5)42(54)51-17-7-9-36(51)40-47-24-35(49-40)31-15-16-33(45-22-31)29-13-11-28-20-30(14-12-27(28)19-29)34-23-46-41(48-34)37-10-8-18-52(37)43(55)39(26(3)4)50-44(56)58-6/h11-16,19-20,22-26,32,36-37,39H,7-10,17-18,21H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)/t32-,36-,37-,39-/m0/s1.

What are the key properties of methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 788.95 g/mol, XLogP of 7.22, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58257406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).