[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

C44H50N8O4 — CID 68607184

IUPAC[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)C5CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H50N8O4/c1-3-50(4-2)39(33-10-6-5-7-11-33)43(54)52-25-9-13-37(52)41-46-27-35(48-41)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-26-45-40(47-34)36-12-8-24-51(36)42(53)38(32-22-23-32)49-44(55)56/h5-7,10-11,14-21,26-27,32,36-39,49H,3-4,8-9,12-13,22-25H2,1-2H3,(H,45,47)(H,46,48)(H,55,56)/t36-,37-,38+,39+/m0/s1
InChIKeyIJVDBZDHYBXQRE-IZSXRKQISA-N
MW754.94 g/mol
LogP7.59
Rot. Bonds13

About [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid

[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 68607184) has the molecular formula C44H50N8O4 and a molecular weight of 754.94 g/mol. Its IUPAC name is [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
PubChem CID68607184
Molecular FormulaC44H50N8O4
Molecular Weight754.94 g/mol
Exact Mass754.40
IUPAC Name[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)C5CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H50N8O4/c1-3-50(4-2)39(33-10-6-5-7-11-33)43(54)52-25-9-13-37(52)41-46-27-35(48-41)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-26-45-40(47-34)36-12-8-24-51(36)42(53)38(32-22-23-32)49-44(55)56/h5-7,10-11,14-21,26-27,32,36-39,49H,3-4,8-9,12-13,22-25H2,1-2H3,(H,45,47)(H,46,48)(H,55,56)/t36-,37-,38+,39+/m0/s1
InChIKeyIJVDBZDHYBXQRE-IZSXRKQISA-N
XLogP7.59
TPSA150.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.94
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid with MolForge

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Related Compounds

[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-2-fluorophenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 69081025
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methoxy-1-oxopropan-2-yl]carbamic acid
CID 68606092
[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]-methylcarbamic acid
CID 67146375
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamic acid
CID 69075484
[(1R,3S)-3-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carbonyl]cyclopentyl]carbamic acid
CID 68605372
[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68608089
1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 86578713
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-(3-methylimidazol-4-yl)-1-oxopropan-2-yl]carbamic acid
CID 68606291
[(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl] carbamate
CID 71149716
(2R)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(pyrimidin-2-ylamino)butan-1-one
CID 59668831
methyl N-[(1S)-2-[(2S)-2-[5-[6-[4-[2-[(2R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]piperidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 129108491
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamic acid
CID 87513389

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
The IUPAC name of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid (CID 68607184) is [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
The canonical SMILES for [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)O)C5CC5)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
The InChIKey is IJVDBZDHYBXQRE-IZSXRKQISA-N. The full InChI is InChI=1S/C44H50N8O4/c1-3-50(4-2)39(33-10-6-5-7-11-33)43(54)52-25-9-13-37(52)41-46-27-35(48-41)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-26-45-40(47-34)36-12-8-24-51(36)42(53)38(32-22-23-32)49-44(55)56/h5-7,10-11,14-21,26-27,32,36-39,49H,3-4,8-9,12-13,22-25H2,1-2H3,(H,45,47)(H,46,48)(H,55,56)/t36-,37-,38+,39+/m0/s1.
What are the key properties of [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid?
[(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 754.94 g/mol, XLogP of 7.59, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclopropyl-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 68607184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).