[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate

C44H49N11O4 — CID 70937068

IUPAC[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate
SMILESCCN(CC)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H49N11O4/c1-3-53(4-2)39(32-10-6-5-7-11-32)43(57)55-23-9-13-37(55)41-47-27-35(50-41)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-26-46-40(49-34)36-12-8-22-54(36)42(56)38(59-44(45)58)24-33-25-48-52-51-33/h5-7,10-11,14-21,25-27,36-39H,3-4,8-9,12-13,22-24H2,1-2H3,(H2,45,58)(H,46,49)(H,47,50)(H,48,51,52)/t36-,37?,38-,39?/m0/s1
InChIKeyGJCYHYNWVIZAGN-CWGUNROQSA-N
MW795.95 g/mol
LogP6.37
Rot. Bonds14

About [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate

[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate (PubChem CID 70937068) has the molecular formula C44H49N11O4 and a molecular weight of 795.95 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate
PubChem CID70937068
Molecular FormulaC44H49N11O4
Molecular Weight795.95 g/mol
Exact Mass795.40
IUPAC Name[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate
SMILESCCN(CC)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C44H49N11O4/c1-3-53(4-2)39(32-10-6-5-7-11-32)43(57)55-23-9-13-37(55)41-47-27-35(50-41)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-26-46-40(49-34)36-12-8-22-54(36)42(56)38(59-44(45)58)24-33-25-48-52-51-33/h5-7,10-11,14-21,25-27,36-39H,3-4,8-9,12-13,22-24H2,1-2H3,(H2,45,58)(H,46,49)(H,47,50)(H,48,51,52)/t36-,37?,38-,39?/m0/s1
InChIKeyGJCYHYNWVIZAGN-CWGUNROQSA-N
XLogP6.37
TPSA195.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.95
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate with MolForge

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Related Compounds

[(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
[(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-(1,3-thiazol-4-yl)propan-2-yl] carbamate
CID 71080268
[(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
methyl N-[(2S)-1-[2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-carbamoyloxy-3-(2H-triazol-4-yl)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl]carbamate
CID 71080260
[(1S,3R)-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] carbamate
CID 70937248
[(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
[(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
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
2-(diethylamino)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-5-propyl-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 70986237
(2R)-2-amino-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 70648892
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate (CID 70937068) is [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate is CCN(CC)C(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](Cc5cn[nH]n5)OC(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate?
The InChIKey is GJCYHYNWVIZAGN-CWGUNROQSA-N. The full InChI is InChI=1S/C44H49N11O4/c1-3-53(4-2)39(32-10-6-5-7-11-32)43(57)55-23-9-13-37(55)41-47-27-35(50-41)31-20-16-29(17-21-31)28-14-18-30(19-15-28)34-26-46-40(49-34)36-12-8-22-54(36)42(56)38(59-44(45)58)24-33-25-48-52-51-33/h5-7,10-11,14-21,25-27,36-39H,3-4,8-9,12-13,22-24H2,1-2H3,(H2,45,58)(H,46,49)(H,47,50)(H,48,51,52)/t36-,37?,38-,39?/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate?
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate has a molecular weight of 795.95 g/mol, XLogP of 6.37, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxo-3-(2H-triazol-4-yl)propan-2-yl] carbamate is sourced from PubChem (CID 70937068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).