(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide

C49H57N7O2 — CID 143849232

IUPAC(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@H](C)N(C)C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)C(=O)[C@H](C)c1ccccc1
InChIInChI=1S/C49H57N7O2/c1-7-29-56(48(57)33(4)35-17-12-10-13-18-35)32-44-50-31-43(51-44)37-25-23-36(24-26-37)39-27-28-41-40(30-39)21-16-22-42-45(41)53-47(52-42)34(5)54(6)49(58)46(55(8-2)9-3)38-19-14-11-15-20-38/h10-15,17-20,23-28,30-31,33-34,46H,7-9,16,21-22,29,32H2,1-6H3,(H,50,51)(H,52,53)/t33-,34+,46-/m1/s1
InChIKeyQREPCZLLQCJROZ-CMWYMSSSSA-N
MW776.04 g/mol
LogP9.77
Rot. Bonds15

About (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide

(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide (PubChem CID 143849232) has the molecular formula C49H57N7O2 and a molecular weight of 776.04 g/mol. Its IUPAC name is (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide
PubChem CID143849232
Molecular FormulaC49H57N7O2
Molecular Weight776.04 g/mol
Exact Mass775.46
IUPAC Name(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide
SMILESCCCN(Cc1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@H](C)N(C)C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)C(=O)[C@H](C)c1ccccc1
InChIInChI=1S/C49H57N7O2/c1-7-29-56(48(57)33(4)35-17-12-10-13-18-35)32-44-50-31-43(51-44)37-25-23-36(24-26-37)39-27-28-41-40(30-39)21-16-22-42-45(41)53-47(52-42)34(5)54(6)49(58)46(55(8-2)9-3)38-19-14-11-15-20-38/h10-15,17-20,23-28,30-31,33-34,46H,7-9,16,21-22,29,32H2,1-6H3,(H,50,51)(H,52,53)/t33-,34+,46-/m1/s1
InChIKeyQREPCZLLQCJROZ-CMWYMSSSSA-N
XLogP9.77
TPSA101.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.04
LogP ≤ 59.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide with MolForge

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Related Compounds

N-[[5-[4-[4-[2-[[[2-(diethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylpropanamide
CID 143630577
(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[12-[4-[2-[(1R,3S)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone
CID 70985831
2-(dimethylamino)-N-[[5-[2-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide
CID 123698209
(2R)-2-(dimethylamino)-N-[[5-[4-[5-[2-[[[(2R)-2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]-2-pyridinyl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylacetamide;molecular hydrogen
CID 143630491
methyl N-[(1R)-2-[[5-[6-[2-[[[(2S)-2-(methoxycarbonylamino)-2-(1-methylsulfonylpiperidin-4-yl)acetyl]-propylamino]methyl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl-propylamino]-2-oxo-1-phenylethyl]carbamate
CID 146519409
(2R)-1-[(2S)-2-[12-[4-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-(ethylamino)-2-phenylethanone
CID 67477126
(2R)-2-(diethylamino)-1-[(1R,3S,5R)-3-[7-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(diethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-phenylethanone;methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-[4-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(1R)-2-[(1R,3S,5R)-3-[5-[4-[2-[(1R,3S,5R)-2-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-4,5-dihydro-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 160919576
methyl N-[(2S)-1-[(2S)-2-[12-[4-[2-[(1S)-1-[[(2S)-2-amino-3-methylbutanoyl]-propylamino]ethyl]-1H-imidazol-5-yl]-3-fluorophenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 143849097
(2R)-2-(diethylamino)-1-[(2S)-2-[7-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-3-methylidenepyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]-4,5-dihydro-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 143849208
methyl N-[2-[2-cyanopropyl-[[5-[6-[4-[2-[[[2-(dimethylamino)-2-phenylacetyl]-propylamino]methyl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]methyl]amino]-2-oxoethyl]carbamate
CID 129108077
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67477045
7-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole;13-[4-(2-cyclopentyl-1H-imidazol-5-yl)phenyl]-4-[(2S)-pyrrolidin-2-yl]-3,5-diazatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),3,12,14-pentaene;2-cyclopentyl-7-[2-[(2S)-pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazole;(2R)-2-(diethylamino)-1-[(2S)-2-[12-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl]pyrrolidin-1-yl]-2-phenylethanone;7-[4-[2-[(1S)-3,3-difluorocyclopentyl]-1H-imidazol-5-yl]phenyl]-2-[(2S)-4,4-difluoropyrrolidin-2-yl]-3H-benzo[e]benzimidazole
CID 159412391

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide?
The IUPAC name of (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide (CID 143849232) is (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide.
What is the SMILES notation for (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide?
The canonical SMILES for (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide is CCCN(Cc1ncc(-c2ccc(-c3ccc4c(c3)CCCc3[nH]c([C@H](C)N(C)C(=O)[C@@H](c5ccccc5)N(CC)CC)nc3-4)cc2)[nH]1)C(=O)[C@H](C)c1ccccc1.
What is the InChIKey of (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide?
The InChIKey is QREPCZLLQCJROZ-CMWYMSSSSA-N. The full InChI is InChI=1S/C49H57N7O2/c1-7-29-56(48(57)33(4)35-17-12-10-13-18-35)32-44-50-31-43(51-44)37-25-23-36(24-26-37)39-27-28-41-40(30-39)21-16-22-42-45(41)53-47(52-42)34(5)54(6)49(58)46(55(8-2)9-3)38-19-14-11-15-20-38/h10-15,17-20,23-28,30-31,33-34,46H,7-9,16,21-22,29,32H2,1-6H3,(H,50,51)(H,52,53)/t33-,34+,46-/m1/s1.
What are the key properties of (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide?
(2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide has a molecular weight of 776.04 g/mol, XLogP of 9.77, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-[4-[4-[(1S)-1-[[(2R)-2-(diethylamino)-2-phenylacetyl]-methylamino]ethyl]-3,5-diazatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-12-yl]phenyl]-1H-imidazol-2-yl]methyl]-2-phenyl-N-propylpropanamide is sourced from PubChem (CID 143849232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).