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

C48H55N9O7 — CID 90369905

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2cc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OCc4ccccc4)n3)ccc2[nH]1)C(C)C
InChIInChI=1S/C48H55N9O7/c1-27(2)40(53-47(60)62-5)45(58)56-20-10-14-38(56)37-24-32-22-31(17-18-34(32)50-37)42-49-25-33(44(55-42)64-26-29-12-8-7-9-13-29)30-16-19-35-36(23-30)52-43(51-35)39-15-11-21-57(39)46(59)41(28(3)4)54-48(61)63-6/h7-9,12-13,16-19,22-25,27-28,38-41,50H,10-11,14-15,20-21,26H2,1-6H3,(H,51,52)(H,53,60)(H,54,61)/t38-,39-,40-,41-/m0/s1
InChIKeyPYNZFZFTLVKNBN-MFDNGWNGSA-N
MW870.02 g/mol
LogP7.84
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 90369905) has the molecular formula C48H55N9O7 and a molecular weight of 870.02 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID90369905
Molecular FormulaC48H55N9O7
Molecular Weight870.02 g/mol
Exact Mass869.42
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2cc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OCc4ccccc4)n3)ccc2[nH]1)C(C)C
InChIInChI=1S/C48H55N9O7/c1-27(2)40(53-47(60)62-5)45(58)56-20-10-14-38(56)37-24-32-22-31(17-18-34(32)50-37)42-49-25-33(44(55-42)64-26-29-12-8-7-9-13-29)30-16-19-35-36(23-30)52-43(51-35)39-15-11-21-57(39)46(59)41(28(3)4)54-48(61)63-6/h7-9,12-13,16-19,22-25,27-28,38-41,50H,10-11,14-15,20-21,26H2,1-6H3,(H,51,52)(H,53,60)(H,54,61)/t38-,39-,40-,41-/m0/s1
InChIKeyPYNZFZFTLVKNBN-MFDNGWNGSA-N
XLogP7.84
TPSA196.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.02
LogP ≤ 57.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-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-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 90369905) is methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1cc2cc(-c3ncc(-c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)c(OCc4ccccc4)n3)ccc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PYNZFZFTLVKNBN-MFDNGWNGSA-N. The full InChI is InChI=1S/C48H55N9O7/c1-27(2)40(53-47(60)62-5)45(58)56-20-10-14-38(56)37-24-32-22-31(17-18-34(32)50-37)42-49-25-33(44(55-42)64-26-29-12-8-7-9-13-29)30-16-19-35-36(23-30)52-43(51-35)39-15-11-21-57(39)46(59)41(28(3)4)54-48(61)63-6/h7-9,12-13,16-19,22-25,27-28,38-41,50H,10-11,14-15,20-21,26H2,1-6H3,(H,51,52)(H,53,60)(H,54,61)/t38-,39-,40-,41-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 870.02 g/mol, XLogP of 7.84, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 90369905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).