methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H53N9O5 — CID 58316180

About methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58316180) has the molecular formula C44H53N9O5 and a molecular weight of 787.97 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58316180
• Molecular Formula: C44H53N9O5
• Molecular Weight: 787.97 g/mol
• Exact Mass: 787.42
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cn4)ccc3c2)[nH]1)C(C)C)OC
• InChI: InChI=1S/C44H53N9O5/c1-25(2)38(48-27(5)57-6)42(54)52-18-8-10-36(52)40-46-23-34(49-40)31-15-13-28-20-30(14-12-29(28)21-31)33-17-16-32(22-45-33)35-24-47-41(50-35)37-11-9-19-53(37)43(55)39(26(3)4)51-44(56)58-7/h12-17,20-26,36-39,48H,5,8-11,18-19H2,1-4,6-7H3,(H,46,49)(H,47,50)(H,51,56)/t36-,37-,38-,39-/m0/s1
• InChIKey: CKBQSVVYTLEEDS-GTKRZRNESA-N
• XLogP: 7.12
• TPSA: 170.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.97
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58316180) is methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C(N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3cc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cn4)ccc3c2)[nH]1)C(C)C)OC.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CKBQSVVYTLEEDS-GTKRZRNESA-N. The full InChI is InChI=1S/C44H53N9O5/c1-25(2)38(48-27(5)57-6)42(54)52-18-8-10-36(52)40-46-23-34(49-40)31-15-13-28-20-30(14-12-29(28)21-31)33-17-16-32(22-45-33)35-24-47-41(50-35)37-11-9-19-53(37)43(55)39(26(3)4)51-44(56)58-7/h12-17,20-26,36-39,48H,5,8-11,18-19H2,1-4,6-7H3,(H,46,49)(H,47,50)(H,51,56)/t36-,37-,38-,39-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 787.97 g/mol, XLogP of 7.12, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[6-[6-[2-[(2S)-1-[(2S)-2-(1-methoxyethenylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58316180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).