[(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate

C49H69N9O6 — CID 161463941

About [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate

[(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate (PubChem CID 161463941) has the molecular formula C49H69N9O6 and a molecular weight of 880.15 g/mol. Its IUPAC name is [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
• PubChem CID: 161463941
• Molecular Formula: C49H69N9O6
• Molecular Weight: 880.15 g/mol
• Exact Mass: 879.54
• IUPAC Name: [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate
• SMILES: CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](C1=Nc2ccc(-c3cnc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)nc3)cc2C1)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C49H69N9O6/c1-44(2,3)36(55-40(59)48(13,46(7,8)9)63-42(61)57(15)16)35-25-30-23-28(19-21-32(30)52-35)31-26-50-38(51-27-31)29-20-22-33-34(24-29)54-39(53-33)37(45(4,5)6)56-41(60)49(14,47(10,11)12)64-43(62)58(17)18/h19-24,26-27,36-37H,25H2,1-18H3,(H,53,54)(H,55,59)(H,56,60)/t36-,37-,48+,49+/m1/s1
• InChIKey: MIQYRAMCCAABOA-HJNGGZOMSA-N
• XLogP: 9.06
• TPSA: 184.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.15
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate (CID 161463941) is [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate is CN(C)C(=O)O[C@@](C)(C(=O)N[C@H](C1=Nc2ccc(-c3cnc(-c4ccc5nc([C@@H](NC(=O)[C@](C)(OC(=O)N(C)C)C(C)(C)C)C(C)(C)C)[nH]c5c4)nc3)cc2C1)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

The InChIKey is MIQYRAMCCAABOA-HJNGGZOMSA-N. The full InChI is InChI=1S/C49H69N9O6/c1-44(2,3)36(55-40(59)48(13,46(7,8)9)63-42(61)57(15)16)35-25-30-23-28(19-21-32(30)52-35)31-26-50-38(51-27-31)29-20-22-33-34(24-29)54-39(53-33)37(45(4,5)6)56-41(60)49(14,47(10,11)12)64-43(62)58(17)18/h19-24,26-27,36-37H,25H2,1-18H3,(H,53,54)(H,55,59)(H,56,60)/t36-,37-,48+,49+/m1/s1.

What are the key properties of [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate?

[(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate has a molecular weight of 880.15 g/mol, XLogP of 9.06, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(1S)-1-[5-[2-[2-[(1S)-1-[[(2R)-2-(dimethylcarbamoyloxy)-2,3,3-trimethylbutanoyl]amino]-2,2-dimethylpropyl]-3H-benzimidazol-5-yl]pyrimidin-5-yl]-3H-indol-2-yl]-2,2-dimethylpropyl]amino]-2,3,3-trimethyl-1-oxobutan-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 161463941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).