(2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone

C38H42N8O4 — CID 130410136

IUPAC(2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone
SMILESCOC(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CN)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C38H42N8O4/c1-50-38(49)44-34(28-7-3-2-4-8-28)37(48)46-20-6-10-32(46)36-41-23-30(43-36)27-17-13-25(14-18-27)24-11-15-26(16-12-24)29-22-40-35(42-29)31-9-5-19-45(31)33(47)21-39/h2-4,7-8,11-18,22-23,31-32,34,38,44,49H,5-6,9-10,19-21,39H2,1H3,(H,40,42)(H,41,43)/t31-,32-,34+,38?/m0/s1
InChIKeyZORKMEHDEXULMA-SBIWVVBLSA-N
MW674.81 g/mol
LogP4.67
Rot. Bonds11

About (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone

(2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone (PubChem CID 130410136) has the molecular formula C38H42N8O4 and a molecular weight of 674.81 g/mol. Its IUPAC name is (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone
PubChem CID130410136
Molecular FormulaC38H42N8O4
Molecular Weight674.81 g/mol
Exact Mass674.33
IUPAC Name(2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone
SMILESCOC(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CN)[nH]4)cc3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C38H42N8O4/c1-50-38(49)44-34(28-7-3-2-4-8-28)37(48)46-20-6-10-32(46)36-41-23-30(43-36)27-17-13-25(14-18-27)24-11-15-26(16-12-24)29-22-40-35(42-29)31-9-5-19-45(31)33(47)21-39/h2-4,7-8,11-18,22-23,31-32,34,38,44,49H,5-6,9-10,19-21,39H2,1H3,(H,40,42)(H,41,43)/t31-,32-,34+,38?/m0/s1
InChIKeyZORKMEHDEXULMA-SBIWVVBLSA-N
XLogP4.67
TPSA165.49 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.81
LogP ≤ 54.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone with MolForge

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Related Compounds

methyl N-[2-[2-[5-[4-[4-[2-[1-[2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 74409532
[(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
[2-[(2S)-2-[5-[4-[4-[2-[(2R)-1-[2-(carboxyamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 90122067
[(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]carbamic acid
CID 68605223
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(dimethylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68606205
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[4-(dimethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68605440
N-[2-[2-[5-[4-[4-[2-[1-(2-formamido-2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]formamide
CID 87286364
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 91509250
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[2-(2-chlorophenyl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 90986156
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(dimethylcarbamoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 90896764
methyl N-[3-[5-[4-[2-[1-[2-[[hydroxy(methoxy)methyl]amino]-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-imidazol-2-yl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 123347445
methyl N-[2-oxo-1-phenyl-2-[2-[5-(4-propan-2-ylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]carbamate
CID 90740119

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone?
The IUPAC name of (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone (CID 130410136) is (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone.
What is the SMILES notation for (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone?
The canonical SMILES for (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone is COC(O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)CN)[nH]4)cc3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone?
The InChIKey is ZORKMEHDEXULMA-SBIWVVBLSA-N. The full InChI is InChI=1S/C38H42N8O4/c1-50-38(49)44-34(28-7-3-2-4-8-28)37(48)46-20-6-10-32(46)36-41-23-30(43-36)27-17-13-25(14-18-27)24-11-15-26(16-12-24)29-22-40-35(42-29)31-9-5-19-45(31)33(47)21-39/h2-4,7-8,11-18,22-23,31-32,34,38,44,49H,5-6,9-10,19-21,39H2,1H3,(H,40,42)(H,41,43)/t31-,32-,34+,38?/m0/s1.
What are the key properties of (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone?
(2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone has a molecular weight of 674.81 g/mol, XLogP of 4.67, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(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-[[hydroxy(methoxy)methyl]amino]-2-phenylethanone is sourced from PubChem (CID 130410136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).