methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C45H51N9O5 — CID 70802357

IUPACmethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)c(OCc4ccccc4)n3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H51N9O5/c1-26(2)21-38(55)53-19-9-13-36(53)41-47-32-17-15-29(22-34(32)49-41)31-24-46-40(52-43(31)59-25-28-11-7-6-8-12-28)30-16-18-33-35(23-30)50-42(48-33)37-14-10-20-54(37)44(56)39(27(3)4)51-45(57)58-5/h6-8,11-12,15-18,22-24,26-27,36-37,39H,9-10,13-14,19-21,25H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)/t36-,37-,39-/m0/s1
InChIKeyNWTAFHSBOVSPPB-UZGNFBRWSA-N
MW797.96 g/mol
LogP7.90
Rot. Bonds12

About methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-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]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 70802357) has the molecular formula C45H51N9O5 and a molecular weight of 797.96 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]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID70802357
Molecular FormulaC45H51N9O5
Molecular Weight797.96 g/mol
Exact Mass797.40
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)CC(C)C)[nH]c5c4)c(OCc4ccccc4)n3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H51N9O5/c1-26(2)21-38(55)53-19-9-13-36(53)41-47-32-17-15-29(22-34(32)49-41)31-24-46-40(52-43(31)59-25-28-11-7-6-8-12-28)30-16-18-33-35(23-30)50-42(48-33)37-14-10-20-54(37)44(56)39(27(3)4)51-45(57)58-5/h6-8,11-12,15-18,22-24,26-27,36-37,39H,9-10,13-14,19-21,25H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)/t36-,37-,39-/m0/s1
InChIKeyNWTAFHSBOVSPPB-UZGNFBRWSA-N
XLogP7.90
TPSA171.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.96
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate with MolForge

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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]-4-phenylmethoxypyrimidin-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]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 70802357) is methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[5-[2-[(2S)-1-(3-methylbutanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-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]-4-phenylmethoxypyrimidin-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]-4-phenylmethoxypyrimidin-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(OCc4ccccc4)n3)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]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is NWTAFHSBOVSPPB-UZGNFBRWSA-N. The full InChI is InChI=1S/C45H51N9O5/c1-26(2)21-38(55)53-19-9-13-36(53)41-47-32-17-15-29(22-34(32)49-41)31-24-46-40(52-43(31)59-25-28-11-7-6-8-12-28)30-16-18-33-35(23-30)50-42(48-33)37-14-10-20-54(37)44(56)39(27(3)4)51-45(57)58-5/h6-8,11-12,15-18,22-24,26-27,36-37,39H,9-10,13-14,19-21,25H2,1-5H3,(H,47,49)(H,48,50)(H,51,57)/t36-,37-,39-/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]-4-phenylmethoxypyrimidin-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]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 797.96 g/mol, XLogP of 7.90, 12 rotatable bonds, 3 hydrogen bond donors, and 9 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]-4-phenylmethoxypyrimidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70802357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).