methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C41H44N8O5 — CID 58490386

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)N5CCOCC5)C4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H44N8O5/c1-53-40(51)46-37(29-7-3-2-4-8-29)39(50)48-17-6-10-36(48)38-44-26-34(45-38)28-13-11-27(12-14-28)32-16-15-30(24-42-32)31-23-33(43-25-31)35-9-5-18-49(35)41(52)47-19-21-54-22-20-47/h2-4,7-8,11-16,24-26,35-37H,5-6,9-10,17-23H2,1H3,(H,44,45)(H,46,51)/t35-,36-,37+/m0/s1
InChIKeyMMSRJMPJIIYDNV-AGSXMJPOSA-N
MW728.85 g/mol
LogP6.00
Rot. Bonds8

About methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 58490386) has the molecular formula C41H44N8O5 and a molecular weight of 728.85 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID58490386
Molecular FormulaC41H44N8O5
Molecular Weight728.85 g/mol
Exact Mass728.34
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)N5CCOCC5)C4)cn3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C41H44N8O5/c1-53-40(51)46-37(29-7-3-2-4-8-29)39(50)48-17-6-10-36(48)38-44-26-34(45-38)28-13-11-27(12-14-28)32-16-15-30(24-42-32)31-23-33(43-25-31)35-9-5-18-49(35)41(52)47-19-21-54-22-20-47/h2-4,7-8,11-16,24-26,35-37H,5-6,9-10,17-23H2,1H3,(H,44,45)(H,46,51)/t35-,36-,37+/m0/s1
InChIKeyMMSRJMPJIIYDNV-AGSXMJPOSA-N
XLogP6.00
TPSA145.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.85
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

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CID 25154714
Gsk-2336805
CID 57339460
Daclatasvir Dihydrochloride
CID 25154713
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24737672
2-phenyl-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 24897548
2-[(3S)-3-fluoropyrrolidin-1-yl]-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 24898191
benzyl (2R)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-4,8-dioxa-1-azaspiro[4.5]decane-1-carboxylate
CID 46214246
methyl N-[(1S)-1-[(2S)-2-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46892884
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenazin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46909538
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46937954
methyl N-[(1S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-bicyclo[2.2.2]octanyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 46938006
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]anthracen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49765036

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 58490386) is methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(C4=CN=C([C@@H]5CCCN5C(=O)N5CCOCC5)C4)cn3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is MMSRJMPJIIYDNV-AGSXMJPOSA-N. The full InChI is InChI=1S/C41H44N8O5/c1-53-40(51)46-37(29-7-3-2-4-8-29)39(50)48-17-6-10-36(48)38-44-26-34(45-38)28-13-11-27(12-14-28)32-16-15-30(24-42-32)31-23-33(43-25-31)35-9-5-18-49(35)41(52)47-19-21-54-22-20-47/h2-4,7-8,11-16,24-26,35-37H,5-6,9-10,17-23H2,1H3,(H,44,45)(H,46,51)/t35-,36-,37+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 728.85 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[4-[5-[2-[(2S)-1-(morpholine-4-carbonyl)pyrrolidin-2-yl]-3H-pyrrol-4-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 58490386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).