[(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

C55H58N8O5 — CID 87513389

IUPAC[(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
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(OCc6ccccc6)cc5)NC(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C55H58N8O5/c1-3-61(4-2)50(43-15-9-6-10-16-43)54(65)63-32-12-18-49(63)52-57-35-47(59-52)42-27-23-40(24-28-42)39-21-25-41(26-22-39)46-34-56-51(58-46)48-17-11-31-62(48)53(64)45(60-55(66)67)33-37-19-29-44(30-20-37)68-36-38-13-7-5-8-14-38/h5-10,13-16,19-30,34-35,45,48-50,60H,3-4,11-12,17-18,31-33,36H2,1-2H3,(H,56,58)(H,57,59)(H,66,67)/t45-,48-,49-,50+/m0/s1
InChIKeyIUQTZYSTNUWNTJ-GOHHPBRCSA-N
MW911.12 g/mol
LogP10.00
Rot. Bonds17

About [(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

[(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 (PubChem CID 87513389) has the molecular formula C55H58N8O5 and a molecular weight of 911.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID87513389
Molecular FormulaC55H58N8O5
Molecular Weight911.12 g/mol
Exact Mass910.45
IUPAC Name[(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
SMILESCCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(OCc6ccccc6)cc5)NC(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C55H58N8O5/c1-3-61(4-2)50(43-15-9-6-10-16-43)54(65)63-32-12-18-49(63)52-57-35-47(59-52)42-27-23-40(24-28-42)39-21-25-41(26-22-39)46-34-56-51(58-46)48-17-11-31-62(48)53(64)45(60-55(66)67)33-37-19-29-44(30-20-37)68-36-38-13-7-5-8-14-38/h5-10,13-16,19-30,34-35,45,48-50,60H,3-4,11-12,17-18,31-33,36H2,1-2H3,(H,56,58)(H,57,59)(H,66,67)/t45-,48-,49-,50+/m0/s1
InChIKeyIUQTZYSTNUWNTJ-GOHHPBRCSA-N
XLogP10.00
TPSA159.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.12
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

[(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-[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
[(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
[(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
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 67147065
[(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-(4-hydroxyphenyl)-1-oxopropan-2-yl] carbamate
CID 70937111
[(2R)-4-[(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]-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamic acid
CID 69077353
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate
CID 58490396
[(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
methyl N-[(2R)-4-[(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]-4-oxo-1-thiophen-3-ylbutan-2-yl]carbamate
CID 118928259

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCN(CC)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5ccc(OCc6ccccc6)cc5)NC(=O)O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is IUQTZYSTNUWNTJ-GOHHPBRCSA-N. The full InChI is InChI=1S/C55H58N8O5/c1-3-61(4-2)50(43-15-9-6-10-16-43)54(65)63-32-12-18-49(63)52-57-35-47(59-52)42-27-23-40(24-28-42)39-21-25-41(26-22-39)46-34-56-51(58-46)48-17-11-31-62(48)53(64)45(60-55(66)67)33-37-19-29-44(30-20-37)68-36-38-13-7-5-8-14-38/h5-10,13-16,19-30,34-35,45,48-50,60H,3-4,11-12,17-18,31-33,36H2,1-2H3,(H,56,58)(H,57,59)(H,66,67)/t45-,48-,49-,50+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 911.12 g/mol, XLogP of 10.00, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 87513389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).