(2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone

C55H62N8O2 — CID 143849180

IUPAC(2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC#C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C55H62N8O2/c1-5-60(6-2)50(40-20-11-9-12-21-40)54(64)62-34-18-17-26-47(62)52-56-37-46(58-52)39-30-28-38(29-31-39)42-32-33-44-43(36-42)24-15-16-25-45-49(44)59-53(57-45)48-27-19-35-63(48)55(65)51(61(7-3)8-4)41-22-13-10-14-23-41/h9-14,20-23,28-33,36-37,47-48,50-51H,5-8,15-16,18-19,24-25,27,34-35H2,1-4H3,(H,56,58)(H,57,59)/t47-,48-,50+,51+/m0/s1
InChIKeyHEATVPPWQQZJEY-VRLKXSJESA-N
MW867.15 g/mol
LogP10.12
Rot. Bonds14

About (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone

(2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone (PubChem CID 143849180) has the molecular formula C55H62N8O2 and a molecular weight of 867.15 g/mol. Its IUPAC name is (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone
PubChem CID143849180
Molecular FormulaC55H62N8O2
Molecular Weight867.15 g/mol
Exact Mass866.50
IUPAC Name(2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone
SMILESCCN(CC)[C@@H](C(=O)N1CCC#C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C55H62N8O2/c1-5-60(6-2)50(40-20-11-9-12-21-40)54(64)62-34-18-17-26-47(62)52-56-37-46(58-52)39-30-28-38(29-31-39)42-32-33-44-43(36-42)24-15-16-25-45-49(44)59-53(57-45)48-27-19-35-63(48)55(65)51(61(7-3)8-4)41-22-13-10-14-23-41/h9-14,20-23,28-33,36-37,47-48,50-51H,5-8,15-16,18-19,24-25,27,34-35H2,1-4H3,(H,56,58)(H,57,59)/t47-,48-,50+,51+/m0/s1
InChIKeyHEATVPPWQQZJEY-VRLKXSJESA-N
XLogP10.12
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.15
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

Daclatasvir
CID 25154714
Daclatasvir Dihydrochloride
CID 25154713
4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(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
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
methyl N-[(1R)-2-oxo-1-phenyl-2-[(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]ethyl]carbamate
CID 49772296
methyl N-[(1R)-2-[(2S)-2-[5-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-pyridyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenyl-ethyl]carbamate
CID 49773238

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone?
The IUPAC name of (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone (CID 143849180) is (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone.
What is the SMILES notation for (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone?
The canonical SMILES for (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone is CCN(CC)[C@@H](C(=O)N1CCC#C[C@H]1c1ncc(-c2ccc(-c3ccc4c(c3)CCCCc3[nH]c([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone?
The InChIKey is HEATVPPWQQZJEY-VRLKXSJESA-N. The full InChI is InChI=1S/C55H62N8O2/c1-5-60(6-2)50(40-20-11-9-12-21-40)54(64)62-34-18-17-26-47(62)52-56-37-46(58-52)39-30-28-38(29-31-39)42-32-33-44-43(36-42)24-15-16-25-45-49(44)59-53(57-45)48-27-19-35-63(48)55(65)51(61(7-3)8-4)41-22-13-10-14-23-41/h9-14,20-23,28-33,36-37,47-48,50-51H,5-8,15-16,18-19,24-25,27,34-35H2,1-4H3,(H,56,58)(H,57,59)/t47-,48-,50+,51+/m0/s1.
What are the key properties of (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone?
(2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone has a molecular weight of 867.15 g/mol, XLogP of 10.12, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(diethylamino)-1-[(2S)-2-[13-[4-[2-[(6S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4,5-didehydro-3,6-dihydro-2H-pyridin-6-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 143849180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).