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

C47H54N10O7 — CID 67312877

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OCc4ccccc4)n3)cc2[nH]1)C(C)C
InChIInChI=1S/C47H54N10O7/c1-26(2)38(53-46(60)62-5)44(58)56-20-10-14-36(56)41-49-32-18-16-29(22-34(32)51-41)31-24-48-40(55-43(31)64-25-28-12-8-7-9-13-28)30-17-19-33-35(23-30)52-42(50-33)37-15-11-21-57(37)45(59)39(27(3)4)54-47(61)63-6/h7-9,12-13,16-19,22-24,26-27,36-39H,10-11,14-15,20-21,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,38-,39-/m0/s1
InChIKeySOZRUFHWRVPIRA-GTKRZRNESA-N
MW871.01 g/mol
LogP7.23
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 67312877) has the molecular formula C47H54N10O7 and a molecular weight of 871.01 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID67312877
Molecular FormulaC47H54N10O7
Molecular Weight871.01 g/mol
Exact Mass870.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OCc4ccccc4)n3)cc2[nH]1)C(C)C
InChIInChI=1S/C47H54N10O7/c1-26(2)38(53-46(60)62-5)44(58)56-20-10-14-36(56)41-49-32-18-16-29(22-34(32)51-41)31-24-48-40(55-43(31)64-25-28-12-8-7-9-13-28)30-17-19-33-35(23-30)52-42(50-33)37-15-11-21-57(37)45(59)39(27(3)4)54-47(61)63-6/h7-9,12-13,16-19,22-24,26-27,36-39H,10-11,14-15,20-21,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,38-,39-/m0/s1
InChIKeySOZRUFHWRVPIRA-GTKRZRNESA-N
XLogP7.23
TPSA209.65 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.01
LogP ≤ 57.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 67312877) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OCc4ccccc4)n3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SOZRUFHWRVPIRA-GTKRZRNESA-N. The full InChI is InChI=1S/C47H54N10O7/c1-26(2)38(53-46(60)62-5)44(58)56-20-10-14-36(56)41-49-32-18-16-29(22-34(32)51-41)31-24-48-40(55-43(31)64-25-28-12-8-7-9-13-28)30-17-19-33-35(23-30)52-42(50-33)37-15-11-21-57(37)45(59)39(27(3)4)54-47(61)63-6/h7-9,12-13,16-19,22-24,26-27,36-39H,10-11,14-15,20-21,25H2,1-6H3,(H,49,51)(H,50,52)(H,53,60)(H,54,61)/t36-,37-,38-,39-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 871.01 g/mol, XLogP of 7.23, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[6-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).