[(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

C44H49FN8O4 — CID 69081025

IUPAC[(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
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)c(F)c3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H49FN8O4/c1-3-51(4-2)39(30-10-6-5-7-11-30)43(55)53-23-9-13-37(53)40-46-25-34(48-40)28-16-14-27(15-17-28)31-20-21-32(33(45)24-31)35-26-47-41(49-35)36-12-8-22-52(36)42(54)38(29-18-19-29)50-44(56)57/h5-7,10-11,14-17,20-21,24-26,29,36-39,50H,3-4,8-9,12-13,18-19,22-23H2,1-2H3,(H,46,48)(H,47,49)(H,56,57)/t36-,37-,38-,39+/m0/s1
InChIKeyNMWHYVNPIHYQDS-BTSKBWHGSA-N
MW772.93 g/mol
LogP7.73
Rot. Bonds13

About [(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

[(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 (PubChem CID 69081025) has the molecular formula C44H49FN8O4 and a molecular weight of 772.93 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID69081025
Molecular FormulaC44H49FN8O4
Molecular Weight772.93 g/mol
Exact Mass772.39
IUPAC Name[(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
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)c(F)c3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H49FN8O4/c1-3-51(4-2)39(30-10-6-5-7-11-30)43(55)53-23-9-13-37(53)40-46-25-34(48-40)28-16-14-27(15-17-28)31-20-21-32(33(45)24-31)35-26-47-41(49-35)36-12-8-22-52(36)42(54)38(29-18-19-29)50-44(56)57/h5-7,10-11,14-17,20-21,24-26,29,36-39,50H,3-4,8-9,12-13,18-19,22-23H2,1-2H3,(H,46,48)(H,47,49)(H,56,57)/t36-,37-,38-,39+/m0/s1
InChIKeyNMWHYVNPIHYQDS-BTSKBWHGSA-N
XLogP7.73
TPSA150.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.93
LogP ≤ 57.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1S)-1-cyclopropyl-2-[(2S)-2-[5-[2-fluoro-4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamic acid
CID 68605387
methyl (3R)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-3-fluorophenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-3-phenylbutanoate
CID 58490385
[(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
[(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
[(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
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
[(1R)-2-[(2S)-2-[5-[4-[3-fluoro-4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68606331
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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)c(F)c3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is NMWHYVNPIHYQDS-BTSKBWHGSA-N. The full InChI is InChI=1S/C44H49FN8O4/c1-3-51(4-2)39(30-10-6-5-7-11-30)43(55)53-23-9-13-37(53)40-46-25-34(48-40)28-16-14-27(15-17-28)31-20-21-32(33(45)24-31)35-26-47-41(49-35)36-12-8-22-52(36)42(54)38(29-18-19-29)50-44(56)57/h5-7,10-11,14-17,20-21,24-26,29,36-39,50H,3-4,8-9,12-13,18-19,22-23H2,1-2H3,(H,46,48)(H,47,49)(H,56,57)/t36-,37-,38-,39+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 772.93 g/mol, XLogP of 7.73, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 69081025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).