methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C38H45N9O5 — CID 70802180

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70802180) has the molecular formula C38H45N9O5 and a molecular weight of 707.84 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• PubChem CID: 70802180
• Molecular Formula: C38H45N9O5
• Molecular Weight: 707.84 g/mol
• Exact Mass: 707.35
• IUPAC Name: methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)c(=O)[nH]3)cc2[nH]1)C(C)C
• InChI: InChI=1S/C38H45N9O5/c1-20(2)16-31(48)46-14-6-8-29(46)34-40-25-12-10-22(17-27(25)42-34)24-19-39-33(45-36(24)49)23-11-13-26-28(18-23)43-35(41-26)30-9-7-15-47(30)37(50)32(21(3)4)44-38(51)52-5/h10-13,17-21,29-30,32H,6-9,14-16H2,1-5H3,(H,40,42)(H,41,43)(H,44,51)(H,39,45,49)/t29-,30-,32-/m0/s1
• InChIKey: JUEAOBNGSNWXDS-GCRSFRQPSA-N
• XLogP: 5.61
• TPSA: 182.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 70802180) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)c(=O)[nH]3)cc2[nH]1)C(C)C.

What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

The InChIKey is JUEAOBNGSNWXDS-GCRSFRQPSA-N. The full InChI is InChI=1S/C38H45N9O5/c1-20(2)16-31(48)46-14-6-8-29(46)34-40-25-12-10-22(17-27(25)42-34)24-19-39-33(45-36(24)49)23-11-13-26-28(18-23)43-35(41-26)30-9-7-15-47(30)37(50)32(21(3)4)44-38(51)52-5/h10-13,17-21,29-30,32H,6-9,14-16H2,1-5H3,(H,40,42)(H,41,43)(H,44,51)(H,39,45,49)/t29-,30-,32-/m0/s1.

What are the key properties of methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 707.84 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70802180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).