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

C48H54N8O4S — CID 118928259

IUPACmethyl 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
SMILESCCN(CC)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54N8O4S/c1-4-54(5-2)44(37-11-7-6-8-12-37)47(58)56-25-10-14-42(56)46-50-30-40(53-46)36-21-17-34(18-22-36)33-15-19-35(20-16-33)39-29-49-45(52-39)41-13-9-24-55(41)43(57)28-38(51-48(59)60-3)27-32-23-26-61-31-32/h6-8,11-12,15-23,26,29-31,38,41-42,44H,4-5,9-10,13-14,24-25,27-28H2,1-3H3,(H,49,52)(H,50,53)(H,51,59)/t38-,41+,42+,44?/m1/s1
InChIKeyWPJDDAYBBXWIIG-KZNDWAIXSA-N
MW839.08 g/mol
LogP8.96
Rot. Bonds15

About 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

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 (PubChem CID 118928259) has the molecular formula C48H54N8O4S and a molecular weight of 839.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118928259
Molecular FormulaC48H54N8O4S
Molecular Weight839.08 g/mol
Exact Mass838.40
IUPAC Namemethyl 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
SMILESCCN(CC)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C48H54N8O4S/c1-4-54(5-2)44(37-11-7-6-8-12-37)47(58)56-25-10-14-42(56)46-50-30-40(53-46)36-21-17-34(18-22-36)33-15-19-35(20-16-33)39-29-49-45(52-39)41-13-9-24-55(41)43(57)28-38(51-48(59)60-3)27-32-23-26-61-31-32/h6-8,11-12,15-23,26,29-31,38,41-42,44H,4-5,9-10,13-14,24-25,27-28H2,1-3H3,(H,49,52)(H,50,53)(H,51,59)/t38-,41+,42+,44?/m1/s1
InChIKeyWPJDDAYBBXWIIG-KZNDWAIXSA-N
XLogP8.96
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.08
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[(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
[(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] carbamate
CID 68605535
[(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
methyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 75180821
methyl N-[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]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91235389
[(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
methyl N-[(2S)-4-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(3S)-3-(methoxycarbonylamino)-4-thiophen-2-ylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-4-oxo-1-thiophen-2-ylbutan-2-yl]carbamate
CID 59668997
[(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
[(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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)C(C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C[C@@H](Cc5ccsc5)NC(=O)OC)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is WPJDDAYBBXWIIG-KZNDWAIXSA-N. The full InChI is InChI=1S/C48H54N8O4S/c1-4-54(5-2)44(37-11-7-6-8-12-37)47(58)56-25-10-14-42(56)46-50-30-40(53-46)36-21-17-34(18-22-36)33-15-19-35(20-16-33)39-29-49-45(52-39)41-13-9-24-55(41)43(57)28-38(51-48(59)60-3)27-32-23-26-61-31-32/h6-8,11-12,15-23,26,29-31,38,41-42,44H,4-5,9-10,13-14,24-25,27-28H2,1-3H3,(H,49,52)(H,50,53)(H,51,59)/t38-,41+,42+,44?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 839.08 g/mol, XLogP of 8.96, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118928259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).