1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea

C46H48N10O4 — CID 142698812

IUPAC1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea
SMILESCN(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H48N10O4/c1-53(45(47)59)39(33-11-5-3-6-12-33)43(57)55-25-9-15-37(55)41-49-27-35(51-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-50-42(52-36)38-16-10-26-56(38)44(58)40(54(2)46(48)60)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-40H,9-10,15-16,25-26H2,1-2H3,(H2,47,59)(H2,48,60)(H,49,51)(H,50,52)/t37-,38-,39+,40+/m0/s1
InChIKeyOXIIMDYQULEDGS-JPYDVTDNSA-N
MW804.96 g/mol
LogP6.96
Rot. Bonds11

About 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea

1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea (PubChem CID 142698812) has the molecular formula C46H48N10O4 and a molecular weight of 804.96 g/mol. Its IUPAC name is 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea
PubChem CID142698812
Molecular FormulaC46H48N10O4
Molecular Weight804.96 g/mol
Exact Mass804.39
IUPAC Name1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea
SMILESCN(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H48N10O4/c1-53(45(47)59)39(33-11-5-3-6-12-33)43(57)55-25-9-15-37(55)41-49-27-35(51-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-50-42(52-36)38-16-10-26-56(38)44(58)40(54(2)46(48)60)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-40H,9-10,15-16,25-26H2,1-2H3,(H2,47,59)(H2,48,60)(H,49,51)(H,50,52)/t37-,38-,39+,40+/m0/s1
InChIKeyOXIIMDYQULEDGS-JPYDVTDNSA-N
XLogP6.96
TPSA190.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.96
LogP ≤ 56.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea with MolForge

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Related Compounds

[(1S)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 90122219
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67146024
1-[(1R)-2-[2-[5-[4-[4-[2-[1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea
CID 90926268
1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(cyclopentyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-cyclopentylurea
CID 142698816
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(2-cyclopropylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67146134
(2S)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 46945739
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 57339472
[(1R)-2-[(2S)-2-[5-[4-[[4-[2-[(2S)-1-[(2R)-2-[carboxy(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]methoxymethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67545815
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(diethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-methylcarbamic acid
CID 67463488
(2R)-2-[cyclopropyl(ethyl)amino]-1-[2-[5-[4-[4-[2-[1-[(2R)-2-[cyclopropyl(ethyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 90970562
(2R)-2-amino-1-[2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-amino-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 71101886
1-[(1R)-2-[2-[5-[4-[4-[2-[carbamoyl(ethyl)amino]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-ethylurea
CID 90934181

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea?
The IUPAC name of 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea (CID 142698812) is 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea.
What is the SMILES notation for 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea?
The canonical SMILES for 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea is CN(C(N)=O)[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](c5ccccc5)N(C)C(N)=O)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea?
The InChIKey is OXIIMDYQULEDGS-JPYDVTDNSA-N. The full InChI is InChI=1S/C46H48N10O4/c1-53(45(47)59)39(33-11-5-3-6-12-33)43(57)55-25-9-15-37(55)41-49-27-35(51-41)31-21-17-29(18-22-31)30-19-23-32(24-20-30)36-28-50-42(52-36)38-16-10-26-56(38)44(58)40(54(2)46(48)60)34-13-7-4-8-14-34/h3-8,11-14,17-24,27-28,37-40H,9-10,15-16,25-26H2,1-2H3,(H2,47,59)(H2,48,60)(H,49,51)(H,50,52)/t37-,38-,39+,40+/m0/s1.
What are the key properties of 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea?
1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea has a molecular weight of 804.96 g/mol, XLogP of 6.96, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-[carbamoyl(methyl)amino]-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]-1-methylurea is sourced from PubChem (CID 142698812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).