N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

C46H56N8O7 — CID 91496504

IUPACN-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCCC(NC(=O)N1CCOCC1)C(=O)N1CCCC1COc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)N4CCOCC4)c4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C46H56N8O7/c1-2-38(49-45(57)51-22-26-59-27-23-51)43(55)53-20-6-10-36(53)31-61-37-18-16-33(17-19-37)32-12-14-34(15-13-32)39-30-47-42(48-39)40-11-7-21-54(40)44(56)41(35-8-4-3-5-9-35)50-46(58)52-24-28-60-29-25-52/h3-5,8-9,12-19,30,36,38,40-41H,2,6-7,10-11,20-29,31H2,1H3,(H,47,48)(H,49,57)(H,50,58)
InChIKeyNANMLMFEASIFHU-UHFFFAOYSA-N
MW833.00 g/mol
LogP5.38
Rot. Bonds12

About N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide

N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (PubChem CID 91496504) has the molecular formula C46H56N8O7 and a molecular weight of 833.00 g/mol. Its IUPAC name is N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
PubChem CID91496504
Molecular FormulaC46H56N8O7
Molecular Weight833.00 g/mol
Exact Mass832.43
IUPAC NameN-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
SMILESCCC(NC(=O)N1CCOCC1)C(=O)N1CCCC1COc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)N4CCOCC4)c4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C46H56N8O7/c1-2-38(49-45(57)51-22-26-59-27-23-51)43(55)53-20-6-10-36(53)31-61-37-18-16-33(17-19-37)32-12-14-34(15-13-32)39-30-47-42(48-39)40-11-7-21-54(40)44(56)41(35-8-4-3-5-9-35)50-46(58)52-24-28-60-29-25-52/h3-5,8-9,12-19,30,36,38,40-41H,2,6-7,10-11,20-29,31H2,1H3,(H,47,48)(H,49,57)(H,50,58)
InChIKeyNANMLMFEASIFHU-UHFFFAOYSA-N
XLogP5.38
TPSA161.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.00
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide with MolForge

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Related Compounds

N-[2-[5-[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]pentylamino]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
CID 90997285
N-[1-[2-[5-[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide
CID 91474413
N-[2-oxo-1-phenyl-2-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethyl]oxolane-2-carboxamide
CID 77400283
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
[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
N-[(2S)-1-[[(2S)-1-[[(1S)-2-[(2S)-2-[(4-fluorophenoxy)methyl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
CID 102600384
N-[2-[2-[5-[4-[4-[[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]morpholine-4-carboxamide
CID 75185014
[(1R)-2-oxo-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-phenylethyl]carbamic acid
CID 68605314
tert-butyl N-[2-[2-[5-[4-[4-[2-[2-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123646507
methyl N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-(3-methyloxetane-3-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 99647458
ethyl N-[2-[2-[5-[4-[2-[4-[2-[1-[2-(ethoxycarbonylamino)-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 77400505
[(1R)-2-[(2S)-2-[5-[4-[4-[2-[1-[(2S)-2-(diethylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 68607121

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide (CID 91496504) is N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is CCC(NC(=O)N1CCOCC1)C(=O)N1CCCC1COc1ccc(-c2ccc(-c3cnc(C4CCCN4C(=O)C(NC(=O)N4CCOCC4)c4ccccc4)[nH]3)cc2)cc1.
What is the InChIKey of N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
The InChIKey is NANMLMFEASIFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O7/c1-2-38(49-45(57)51-22-26-59-27-23-51)43(55)53-20-6-10-36(53)31-61-37-18-16-33(17-19-37)32-12-14-34(15-13-32)39-30-47-42(48-39)40-11-7-21-54(40)44(56)41(35-8-4-3-5-9-35)50-46(58)52-24-28-60-29-25-52/h3-5,8-9,12-19,30,36,38,40-41H,2,6-7,10-11,20-29,31H2,1H3,(H,47,48)(H,49,57)(H,50,58).
What are the key properties of N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide?
N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide has a molecular weight of 833.00 g/mol, XLogP of 5.38, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[[4-[4-[2-[1-[2-(morpholine-4-carbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenoxy]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 91496504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).