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

C33H33N3O5 — CID 70031052

IUPACmethyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccco2)[C@@H]2c3ccccc3CC[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C33H33N3O5/c1-40-32(38)26-12-7-13-27(20-26)35-33(39)34-21-30(37)36(22-28-14-8-18-41-28)31-25(19-23-9-3-2-4-10-23)17-16-24-11-5-6-15-29(24)31/h2-15,18,20,25,31H,16-17,19,21-22H2,1H3,(H2,34,35,39)/t25-,31+/m1/s1
InChIKeyJEPPHIGAPMUFLW-NJHZRGNWSA-N
MW551.64 g/mol
LogP5.76
Rot. Bonds9

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

methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70031052) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID70031052
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Namemethyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccco2)[C@@H]2c3ccccc3CC[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C33H33N3O5/c1-40-32(38)26-12-7-13-27(20-26)35-33(39)34-21-30(37)36(22-28-14-8-18-41-28)31-25(19-23-9-3-2-4-10-23)17-16-24-11-5-6-15-29(24)31/h2-15,18,20,25,31H,16-17,19,21-22H2,1H3,(H2,34,35,39)/t25-,31+/m1/s1
InChIKeyJEPPHIGAPMUFLW-NJHZRGNWSA-N
XLogP5.76
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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
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
methyl 3-(furan-2-carbonylcarbamoylamino)benzoate
CID 2806361
2-amino-N-benzyl-N-[2-[(3-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 70034048
N-(furan-2-ylmethyl)-N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetamide
CID 101142941
methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732237
N-[3-[furan-2-ylmethyl(phenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 55870410
methyl 3-(furan-2-ylcarbamoylamino)benzoate
CID 108868628
methyl 3-[3-(furan-2-ylmethylamino)propanoylamino]benzoate
CID 109018697
N-benzyl-2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 1058435

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate (CID 70031052) is methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccco2)[C@@H]2c3ccccc3CC[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is JEPPHIGAPMUFLW-NJHZRGNWSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-40-32(38)26-12-7-13-27(20-26)35-33(39)34-21-30(37)36(22-28-14-8-18-41-28)31-25(19-23-9-3-2-4-10-23)17-16-24-11-5-6-15-29(24)31/h2-15,18,20,25,31H,16-17,19,21-22H2,1H3,(H2,34,35,39)/t25-,31+/m1/s1.
What are the key properties of methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate?
methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 551.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[[(1S,2R)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-(furan-2-ylmethyl)amino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70031052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).