benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C26H29ClN4O6 — CID 76693908

IUPACbenzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)Nc1ccc(-c2nc(C(CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1
InChIInChI=1S/C26H29ClN4O6/c1-26(2,3)37-25(34)29-19(14-20(32)36-15-16-8-6-5-7-9-16)23-30-21(22(27)31-23)17-10-12-18(13-11-17)28-24(33)35-4/h5-13,19H,14-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,31)
InChIKeyRFBHQKXYDVFUOG-UHFFFAOYSA-N
MW528.99 g/mol
LogP5.61
Rot. Bonds8

About benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 76693908) has the molecular formula C26H29ClN4O6 and a molecular weight of 528.99 g/mol. Its IUPAC name is benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID76693908
Molecular FormulaC26H29ClN4O6
Molecular Weight528.99 g/mol
Exact Mass528.18
IUPAC Namebenzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)Nc1ccc(-c2nc(C(CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1
InChIInChI=1S/C26H29ClN4O6/c1-26(2,3)37-25(34)29-19(14-20(32)36-15-16-8-6-5-7-9-16)23-30-21(22(27)31-23)17-10-12-18(13-11-17)28-24(33)35-4/h5-13,19H,14-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,31)
InChIKeyRFBHQKXYDVFUOG-UHFFFAOYSA-N
XLogP5.61
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.99
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201508
tert-butyl N-[(1S)-1-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(1-methylpyrazol-4-yl)ethyl]carbamate
CID 66938490
methyl N-[4-[2-[(1S)-1-[[(E)-3-(2-acetyl-5-chlorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-5-chloro-1H-imidazol-4-yl]phenyl]carbamate
CID 59559755
tert-butyl N-[1-[4-(3-amino-1H-indazol-6-yl)-5-chloro-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 90960193
ethyl 3-[4-[5-chloro-2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-1H-imidazol-4-yl]anilino]-2-methyl-3-oxopropanoate
CID 66938704
methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938725
methyl N-[4-[5-chloro-2-[1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
CID 66938724
tert-butyl N-[1-[5-chloro-4-[4-[4-[5-chloro-2-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-imidazol-4-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2-methylpropyl]carbamate
CID 123251841
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 76693820
tert-butyl N-[[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]methyl]carbamate
CID 59151723
tert-butyl N-[(1S)-2-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 66938572
benzyl 3-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 53416076

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 76693908) is benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)Nc1ccc(-c2nc(C(CC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)[nH]c2Cl)cc1.
What is the InChIKey of benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is RFBHQKXYDVFUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O6/c1-26(2,3)37-25(34)29-19(14-20(32)36-15-16-8-6-5-7-9-16)23-30-21(22(27)31-23)17-10-12-18(13-11-17)28-24(33)35-4/h5-13,19H,14-15H2,1-4H3,(H,28,33)(H,29,34)(H,30,31).
What are the key properties of benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 528.99 g/mol, XLogP of 5.61, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[5-chloro-4-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 76693908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).