methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C47H55N7O8 — CID 58498685

About methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58498685) has the molecular formula C47H55N7O8 and a molecular weight of 846.00 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 58498685
• Molecular Formula: C47H55N7O8
• Molecular Weight: 846.00 g/mol
• Exact Mass: 845.41
• IUPAC Name: methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2C1)C1CCOCC1
• InChI: InChI=1S/C47H55N7O8/c1-59-46(57)51-41(28-13-19-61-20-14-28)44(55)53-17-3-5-39(53)37-26-35-25-33(11-12-36(35)49-37)30-7-8-32-24-34(10-9-31(32)23-30)38-27-48-43(50-38)40-6-4-18-54(40)45(56)42(52-47(58)60-2)29-15-21-62-22-16-29/h7-12,23-25,27-29,39-42H,3-6,13-22,26H2,1-2H3,(H,48,50)(H,51,57)(H,52,58)/t39-,40-,41-,42-/m0/s1
• InChIKey: QFWGGKKWUXKLML-IWWWZYECSA-N
• XLogP: 6.48
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.00
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58498685) is methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C1=Nc2ccc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)[nH]5)ccc4c3)cc2C1)C1CCOCC1.

What is the InChIKey of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is QFWGGKKWUXKLML-IWWWZYECSA-N. The full InChI is InChI=1S/C47H55N7O8/c1-59-46(57)51-41(28-13-19-61-20-14-28)44(55)53-17-3-5-39(53)37-26-35-25-33(11-12-36(35)49-37)30-7-8-32-24-34(10-9-31(32)23-30)38-27-48-43(50-38)40-6-4-18-54(40)45(56)42(52-47(58)60-2)29-15-21-62-22-16-29/h7-12,23-25,27-29,39-42H,3-6,13-22,26H2,1-2H3,(H,48,50)(H,51,57)(H,52,58)/t39-,40-,41-,42-/m0/s1.

What are the key properties of methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 846.00 g/mol, XLogP of 6.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58498685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).