methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C47H53N7O8 — CID 58498995

About methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58498995) has the molecular formula C47H53N7O8 and a molecular weight of 843.98 g/mol. Its IUPAC name is methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 58498995
• Molecular Formula: C47H53N7O8
• Molecular Weight: 843.98 g/mol
• Exact Mass: 843.40
• IUPAC Name: methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COCCC(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)CC([C@@H]5CCCN5C(=O)[C@H](CCOC)NC(=O)OC)=N6)ccc4c3)cc2[nH]1
• InChI: InChI=1S/C47H53N7O8/c1-59-21-17-37(51-46(57)61-3)44(55)53-19-5-7-41(53)40-27-34-25-32(13-15-35(34)48-40)30-10-9-29-24-31(12-11-28(29)23-30)33-14-16-36-39(26-33)50-43(49-36)42-8-6-20-54(42)45(56)38(18-22-60-2)52-47(58)62-4/h9-16,23-26,37-38,41-42H,5-8,17-22,27H2,1-4H3,(H,49,50)(H,51,57)(H,52,58)/t37-,38?,41-,42-/m0/s1
• InChIKey: AKIRGQLIICJQTF-XOTVKUKVSA-N
• XLogP: 6.86
• TPSA: 176.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.98
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58498995) is methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COCCC(NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2ccc(-c3ccc4cc(-c5ccc6c(c5)CC([C@@H]5CCCN5C(=O)[C@H](CCOC)NC(=O)OC)=N6)ccc4c3)cc2[nH]1.

What is the InChIKey of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is AKIRGQLIICJQTF-XOTVKUKVSA-N. The full InChI is InChI=1S/C47H53N7O8/c1-59-21-17-37(51-46(57)61-3)44(55)53-19-5-7-41(53)40-27-34-25-32(13-15-35(34)48-40)30-10-9-29-24-31(12-11-28(29)23-30)33-14-16-36-39(26-33)50-43(49-36)42-8-6-20-54(42)45(56)38(18-22-60-2)52-47(58)62-4/h9-16,23-26,37-38,41-42H,5-8,17-22,27H2,1-4H3,(H,49,50)(H,51,57)(H,52,58)/t37-,38?,41-,42-/m0/s1.

What are the key properties of methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 843.98 g/mol, XLogP of 6.86, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-4-methoxy-1-[(2S)-2-[5-[6-[2-[(2S)-1-[4-methoxy-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-3H-indol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58498995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).