methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate

C29H32N4O3 — CID 10696230

IUPACmethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1cccc2ccccc12
InChIInChI=1S/C29H32N4O3/c1-19(2)13-27(29(35)36-3)33-28(34)25-12-11-20(15-30-16-22-17-31-18-32-22)14-26(25)24-10-6-8-21-7-4-5-9-23(21)24/h4-12,14,17-19,27,30H,13,15-16H2,1-3H3,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyCFTBNOYEIPZKMB-MHZLTWQESA-N
MW484.60 g/mol
LogP4.84
Rot. Bonds10

About methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate (PubChem CID 10696230) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate
PubChem CID10696230
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Namemethyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1cccc2ccccc12
InChIInChI=1S/C29H32N4O3/c1-19(2)13-27(29(35)36-3)33-28(34)25-12-11-20(15-30-16-22-17-31-18-32-22)14-26(25)24-10-6-8-21-7-4-5-9-23(21)24/h4-12,14,17-19,27,30H,13,15-16H2,1-3H3,(H,31,32)(H,33,34)/t27-/m0/s1
InChIKeyCFTBNOYEIPZKMB-MHZLTWQESA-N
XLogP4.84
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate (CID 10696230) is methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1cccc2ccccc12.
What is the InChIKey of methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate?
The InChIKey is CFTBNOYEIPZKMB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N4O3/c1-19(2)13-27(29(35)36-3)33-28(34)25-12-11-20(15-30-16-22-17-31-18-32-22)14-26(25)24-10-6-8-21-7-4-5-9-23(21)24/h4-12,14,17-19,27,30H,13,15-16H2,1-3H3,(H,31,32)(H,33,34)/t27-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate has a molecular weight of 484.60 g/mol, XLogP of 4.84, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(1H-imidazol-5-ylmethylamino)methyl]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 10696230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).