methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C40H40N8O4 — CID 123677588

IUPACmethyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6)[nH]c5c4)c4c5ccc(o5)c34)nc2)[nH]1)C(C)C
InChIInChI=1S/C40H40N8O4/c1-21(2)36(47-40(50)51-3)39(49)48-17-5-7-31(48)38-43-20-30(46-38)23-9-12-26(42-19-23)25-11-10-24(34-32-14-15-33(52-32)35(25)34)22-8-13-27-29(18-22)45-37(44-27)28-6-4-16-41-28/h8-15,18-21,28,31,36,41H,4-7,16-17H2,1-3H3,(H,43,46)(H,44,45)(H,47,50)
InChIKeyNIFWXJQMDDIOTE-UHFFFAOYSA-N
MW696.81 g/mol
LogP7.49
Rot. Bonds8

About methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 123677588) has the molecular formula C40H40N8O4 and a molecular weight of 696.81 g/mol. Its IUPAC name is methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID123677588
Molecular FormulaC40H40N8O4
Molecular Weight696.81 g/mol
Exact Mass696.32
IUPAC Namemethyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6)[nH]c5c4)c4c5ccc(o5)c34)nc2)[nH]1)C(C)C
InChIInChI=1S/C40H40N8O4/c1-21(2)36(47-40(50)51-3)39(49)48-17-5-7-31(48)38-43-20-30(46-38)23-9-12-26(42-19-23)25-11-10-24(34-32-14-15-33(52-32)35(25)34)22-8-13-27-29(18-22)45-37(44-27)28-6-4-16-41-28/h8-15,18-21,28,31,36,41H,4-7,16-17H2,1-3H3,(H,43,46)(H,44,45)(H,47,50)
InChIKeyNIFWXJQMDDIOTE-UHFFFAOYSA-N
XLogP7.49
TPSA154.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Related Compounds

Velpatasvir
CID 67683363
Elbasvir
CID 71661251
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9-oxoxanthen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46932230
methyl N-[(1S)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 49779868
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482405
methyl N-[(1S)-1-[(2S,4S)-2-[4-[4-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1,3-benzoxazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53482508
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57330524
methyl N-[(1S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 59610884
methyl N-[(1S)-1-[(2S)-2-[5-[2-methoxy-4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 67313079
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl {(2S)-1-[(2S,4S)-2-(5-{2-[(2S,4S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methyl butanoyl}-4-methoxymethylpyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67681964
methyl {(2S)-1-[(2S)-2-(5-{2-[(2S,4S)-4-ethoxy-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl}-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 67682290

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 123677588) is methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc(C6CCCN6)[nH]c5c4)c4c5ccc(o5)c34)nc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is NIFWXJQMDDIOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N8O4/c1-21(2)36(47-40(50)51-3)39(49)48-17-5-7-31(48)38-43-20-30(46-38)23-9-12-26(42-19-23)25-11-10-24(34-32-14-15-33(52-32)35(25)34)22-8-13-27-29(18-22)45-37(44-27)28-6-4-16-41-28/h8-15,18-21,28,31,36,41H,4-7,16-17H2,1-3H3,(H,43,46)(H,44,45)(H,47,50).
What are the key properties of methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 696.81 g/mol, XLogP of 7.49, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-methyl-1-oxo-1-[2-[5-[6-[6-(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)-11-oxatricyclo[6.2.1.02,7]undeca-1(10),2,4,6,8-pentaen-3-yl]-3-pyridinyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 123677588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).