(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide

C30H26Cl2N10O3 — CID 42634748

IUPAC(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(C(=O)N4CC[C@H](c5nn[nH]n5)C4)CC3)n21
InChIInChI=1S/C30H26Cl2N10O3/c1-29(13-17-2-4-18(14-33)5-3-17)26(44)41(22-11-20(31)10-21(32)12-22)28-34-15-23(42(28)29)25(43)35-30(7-8-30)27(45)40-9-6-19(16-40)24-36-38-39-37-24/h2-5,10-12,15,19H,6-9,13,16H2,1H3,(H,35,43)(H,36,37,38,39)/t19-,29+/m0/s1
InChIKeyXOPDEEYPNGGDFO-ADXZGYQBSA-N
MW645.51 g/mol
LogP3.49
Rot. Bonds7

About (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide

(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide (PubChem CID 42634748) has the molecular formula C30H26Cl2N10O3 and a molecular weight of 645.51 g/mol. Its IUPAC name is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
PubChem CID42634748
Molecular FormulaC30H26Cl2N10O3
Molecular Weight645.51 g/mol
Exact Mass644.16
IUPAC Name(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
SMILESC[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(C(=O)N4CC[C@H](c5nn[nH]n5)C4)CC3)n21
InChIInChI=1S/C30H26Cl2N10O3/c1-29(13-17-2-4-18(14-33)5-3-17)26(44)41(22-11-20(31)10-21(32)12-22)28-34-15-23(42(28)29)25(43)35-30(7-8-30)27(45)40-9-6-19(16-40)24-36-38-39-37-24/h2-5,10-12,15,19H,6-9,13,16H2,1H3,(H,35,43)(H,36,37,38,39)/t19-,29+/m0/s1
InChIKeyXOPDEEYPNGGDFO-ADXZGYQBSA-N
XLogP3.49
TPSA165.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.51
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

(5R)-5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[(2S)-1-oxo-1-[(3R)-3-(2H-tetrazol-5-yl)piperidin-1-yl]propan-2-yl]imidazo[1,2-a]imidazole-3-carboxamide
CID 58431177
(5R)-5-[(4-cyanophenyl)methyl]-N-[1-[[1-[4-[(cyclopropanecarbonylamino)methyl]-2-pyridinyl]cyclopropyl]carbamoyl]cyclopropyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 67390530
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-N-[1-[[1-(6-methoxy-2-pyridinyl)cyclopropyl]carbamoyl]cyclopropyl]-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 42635112
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridin-2-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
CID 42634056
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichloro-4-fluorophenyl)-5-methyl-6-oxo-N-[1-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide
CID 58430992
prop-2-enyl 1-[[5-[(4-chlorophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]cyclopropane-1-carboxylate
CID 76784151
tert-butyl (2S)-5-amino-2-[[(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carbonyl]amino]-5-oxopentanoate
CID 58431255
4-[[7-(3,5-dichlorophenyl)-3,5-dimethyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile;ethane
CID 171631293
5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-sulfonyl chloride
CID 22596162
4-[[(5S)-7-(3,5-dichlorophenyl)-5-methyl-3-methylsulfonyl-6-oxoimidazo[1,2-a]imidazol-5-yl]methyl]benzonitrile
CID 142041703
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-N-[(2S)-3-methylsulfonyl-1-oxo-1-[(1-pyridin-2-ylcyclopropyl)amino]butan-2-yl]-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 42633338
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxoimidazo[1,2-a]imidazole-3-carboxamide
CID 18338045

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
The IUPAC name of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide (CID 42634748) is (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide.
What is the SMILES notation for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
The canonical SMILES for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide is C[C@@]1(Cc2ccc(C#N)cc2)C(=O)N(c2cc(Cl)cc(Cl)c2)c2ncc(C(=O)NC3(C(=O)N4CC[C@H](c5nn[nH]n5)C4)CC3)n21.
What is the InChIKey of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
The InChIKey is XOPDEEYPNGGDFO-ADXZGYQBSA-N. The full InChI is InChI=1S/C30H26Cl2N10O3/c1-29(13-17-2-4-18(14-33)5-3-17)26(44)41(22-11-20(31)10-21(32)12-22)28-34-15-23(42(28)29)25(43)35-30(7-8-30)27(45)40-9-6-19(16-40)24-36-38-39-37-24/h2-5,10-12,15,19H,6-9,13,16H2,1H3,(H,35,43)(H,36,37,38,39)/t19-,29+/m0/s1.
What are the key properties of (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide?
(5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide has a molecular weight of 645.51 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-cyanophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-6-oxo-N-[1-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidine-1-carbonyl]cyclopropyl]imidazo[1,2-a]imidazole-3-carboxamide is sourced from PubChem (CID 42634748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).