methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate

C32H32N4O5 — CID 70031055

IUPACmethyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccno2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H32N4O5/c1-40-31(38)25-11-7-12-26(19-25)35-32(39)33-20-29(37)36(21-27-16-17-34-41-27)30-24(18-22-8-3-2-4-9-22)15-14-23-10-5-6-13-28(23)30/h2-13,16-17,19,24,30H,14-15,18,20-21H2,1H3,(H2,33,35,39)/t24-,30-/m0/s1
InChIKeyXSVFOSOCCCMVSD-NGQVCNFZSA-N
MW552.63 g/mol
LogP5.16
Rot. Bonds9

About methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate

methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70031055) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID70031055
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Namemethyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccno2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H32N4O5/c1-40-31(38)25-11-7-12-26(19-25)35-32(39)33-20-29(37)36(21-27-16-17-34-41-27)30-24(18-22-8-3-2-4-9-22)15-14-23-10-5-6-13-28(23)30/h2-13,16-17,19,24,30H,14-15,18,20-21H2,1H3,(H2,33,35,39)/t24-,30-/m0/s1
InChIKeyXSVFOSOCCCMVSD-NGQVCNFZSA-N
XLogP5.16
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate with MolForge

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Related Compounds

3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70031209
methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
CID 70031052
3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid
CID 70031704
methyl 3-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
CID 70013770
methyl 4-[3-[2-[benzyl-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]phenyl]benzoate
CID 70013774
ethyl 3-[[2-[benzyl-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
CID 70032434
2-amino-N-benzyl-N-[2-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 70034048
methyl 3-(pyridin-4-ylmethylcarbamoylamino)benzoate
CID 110706370
N-(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2-(1,3-dioxoisoindol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 70033785
ethyl 3-[[(2S,5S)-5-benzylpiperidin-2-yl]methylcarbamoylamino]benzoate
CID 22966133
3-[3-[2-[[(2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl)-(1,2-oxazol-5-yl)methyl]amino]-2-oxoethyl]phenyl]benzoic acid
CID 70013086
N-(3-acetylphenyl)-2-(phenylcarbamoylamino)acetamide
CID 18160954

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate (CID 70031055) is methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccno2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is XSVFOSOCCCMVSD-NGQVCNFZSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-40-31(38)25-11-7-12-26(19-25)35-32(39)33-20-29(37)36(21-27-16-17-34-41-27)30-24(18-22-8-3-2-4-9-22)15-14-23-10-5-6-13-28(23)30/h2-13,16-17,19,24,30H,14-15,18,20-21H2,1H3,(H2,33,35,39)/t24-,30-/m0/s1.
What are the key properties of methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 552.63 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(1,2-oxazol-5-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70031055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).