benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

C30H37N5O6 — CID 73319773

IUPACbenzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H37N5O6/c1-19(2)15-23(28(38)40-17-21-9-7-6-8-10-21)35-27(37)25-24(32-18-33-25)26(36)34-22-13-11-20(12-14-22)16-31-29(39)41-30(3,4)5/h6-14,18-19,23H,15-17H2,1-5H3,(H,31,39)(H,32,33)(H,34,36)(H,35,37)
InChIKeySRTUWFAWYHVDFJ-UHFFFAOYSA-N
MW563.66 g/mol
LogP4.57
Rot. Bonds11

About benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate

benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (PubChem CID 73319773) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namebenzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
PubChem CID73319773
Molecular FormulaC30H37N5O6
Molecular Weight563.66 g/mol
Exact Mass563.27
IUPAC Namebenzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate
SMILESCC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C30H37N5O6/c1-19(2)15-23(28(38)40-17-21-9-7-6-8-10-21)35-27(37)25-24(32-18-33-25)26(36)34-22-13-11-20(12-14-22)16-31-29(39)41-30(3,4)5/h6-14,18-19,23H,15-17H2,1-5H3,(H,31,39)(H,32,33)(H,34,36)(H,35,37)
InChIKeySRTUWFAWYHVDFJ-UHFFFAOYSA-N
XLogP4.57
TPSA151.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.66
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[[5-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]-1H-imidazole-4-carbonyl]amino]phenyl]methyl]carbamate
CID 46904178
benzyl 2-[[4-[(3-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]-3-phenylpropanoate
CID 73319763
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
tert-butyl 2-[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]-1H-imidazole-4-carbonyl]amino]acetate
CID 24792917
tert-butyl (2S)-2-[[5-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylcarbamoyl]-1H-imidazole-4-carbonyl]amino]-3-phenylpropanoate
CID 24860308
2-[4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]phenyl]acetic acid
CID 3376973
tert-butyl (2S)-2-[[4-[(4-methylphenyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]propanoate
CID 16746629
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]amino]pentanoate
CID 7408458
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-4-methylpentanoate
CID 14462471
tert-butyl N-[[4-[(3-hydroxypyridine-2-carbonyl)amino]phenyl]methyl]carbamate
CID 171505071
tert-butyl (2S)-4-methyl-2-[[5-(4-phenylpiperazine-1-carbonyl)-1H-imidazole-4-carbonyl]amino]pentanoate
CID 16746556

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The IUPAC name of benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate (CID 73319773) is benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate.
What is the SMILES notation for benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The canonical SMILES for benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is CC(C)CC(NC(=O)c1[nH]cnc1C(=O)Nc1ccc(CNC(=O)OC(C)(C)C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
The InChIKey is SRTUWFAWYHVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O6/c1-19(2)15-23(28(38)40-17-21-9-7-6-8-10-21)35-27(37)25-24(32-18-33-25)26(36)34-22-13-11-20(12-14-22)16-31-29(39)41-30(3,4)5/h6-14,18-19,23H,15-17H2,1-5H3,(H,31,39)(H,32,33)(H,34,36)(H,35,37).
What are the key properties of benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate?
benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate has a molecular weight of 563.66 g/mol, XLogP of 4.57, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate is sourced from PubChem (CID 73319773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).