tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate

C38H47N5O5 — CID 67057116

IUPACtert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate
SMILESCc1cc(C(N)=O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(COCc1ccccc1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C38H47N5O5/c1-24(2)43(33(23-47-22-27-14-10-8-11-15-27)35-40-21-32(41-35)28-16-12-9-13-17-28)36(45)31(42-37(46)48-38(5,6)7)20-30-25(3)18-29(34(39)44)19-26(30)4/h8-19,21,24,31,33H,20,22-23H2,1-7H3,(H2,39,44)(H,40,41)(H,42,46)
InChIKeyIDRDRXZBIJASLG-UHFFFAOYSA-N
MW653.82 g/mol
LogP6.42
Rot. Bonds13

About tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate

tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate (PubChem CID 67057116) has the molecular formula C38H47N5O5 and a molecular weight of 653.82 g/mol. Its IUPAC name is tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate
PubChem CID67057116
Molecular FormulaC38H47N5O5
Molecular Weight653.82 g/mol
Exact Mass653.36
IUPAC Nametert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate
SMILESCc1cc(C(N)=O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(COCc1ccccc1)c1ncc(-c2ccccc2)[nH]1
InChIInChI=1S/C38H47N5O5/c1-24(2)43(33(23-47-22-27-14-10-8-11-15-27)35-40-21-32(41-35)28-16-12-9-13-17-28)36(45)31(42-37(46)48-38(5,6)7)20-30-25(3)18-29(34(39)44)19-26(30)4/h8-19,21,24,31,33H,20,22-23H2,1-7H3,(H2,39,44)(H,40,41)(H,42,46)
InChIKeyIDRDRXZBIJASLG-UHFFFAOYSA-N
XLogP6.42
TPSA139.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate with MolForge

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Related Compounds

5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid
CID 59371802
lithium;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate;dihydrate
CID 118704791
5-[2-[[3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]ethyl]-2-methoxybenzoic acid
CID 89454138
5-[[[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoic acid;methyl 5-[[[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]methyl]-2-methoxybenzoate
CID 157235084
tert-butyl N-[1-[(3-cyanophenyl)methyl-[1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 67057153
tert-butyl N-[(2S)-1-[[(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(4-methoxy-3-methylphenyl)methyl]amino]-3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 89492573
4-[(2S)-2-amino-3-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-3-oxopropyl]-3,5-dimethylbenzamide;tert-butyl N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-1-[(3,4-dimethoxyphenyl)methyl-[(1S)-1-[5-(2-isocyanophenyl)-1H-imidazol-2-yl]ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 162005734
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(5-phenyl-1H-imidazol-2-yl)butanoate
CID 20739798
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
tert-butyl N-[1-[[(2R)-1-amino-1-oxopropan-2-yl]-(3-phenylpropyl)amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 54273530
tert-butyl N-[(1R)-2-naphthalen-2-yl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]carbamate
CID 59838366
tert-butyl N-[(2S)-1-[[(2R)-1-amino-1-oxopropan-2-yl]-[(2S)-2-amino-3-phenylpropyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropan-2-yl]carbamate
CID 67342808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate (CID 67057116) is tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate is Cc1cc(C(N)=O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)N(C(C)C)C(COCc1ccccc1)c1ncc(-c2ccccc2)[nH]1.
What is the InChIKey of tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate?
The InChIKey is IDRDRXZBIJASLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N5O5/c1-24(2)43(33(23-47-22-27-14-10-8-11-15-27)35-40-21-32(41-35)28-16-12-9-13-17-28)36(45)31(42-37(46)48-38(5,6)7)20-30-25(3)18-29(34(39)44)19-26(30)4/h8-19,21,24,31,33H,20,22-23H2,1-7H3,(H2,39,44)(H,40,41)(H,42,46).
What are the key properties of tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate?
tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate has a molecular weight of 653.82 g/mol, XLogP of 6.42, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate is sourced from PubChem (CID 67057116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).