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

C35H34FN3O4 — CID 70033769

IUPACmethyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2F)c1
InChIInChI=1S/C35H34FN3O4/c1-43-34(41)28-14-9-15-29(21-28)38-35(42)37-22-32(40)39(23-24-10-3-2-4-11-24)33-27(20-26-13-6-8-17-31(26)36)19-18-25-12-5-7-16-30(25)33/h2-17,21,27,33H,18-20,22-23H2,1H3,(H2,37,38,42)/t27-,33-/m0/s1
InChIKeyLOUQPEKEWCQLBN-CMVGPNDKSA-N
MW579.67 g/mol
LogP6.31
Rot. Bonds9

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

methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate (PubChem CID 70033769) has the molecular formula C35H34FN3O4 and a molecular weight of 579.67 g/mol. Its IUPAC name is methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
PubChem CID70033769
Molecular FormulaC35H34FN3O4
Molecular Weight579.67 g/mol
Exact Mass579.25
IUPAC Namemethyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2F)c1
InChIInChI=1S/C35H34FN3O4/c1-43-34(41)28-14-9-15-29(21-28)38-35(42)37-22-32(40)39(23-24-10-3-2-4-11-24)33-27(20-26-13-6-8-17-31(26)36)19-18-25-12-5-7-16-30(25)33/h2-17,21,27,33H,18-20,22-23H2,1H3,(H2,37,38,42)/t27-,33-/m0/s1
InChIKeyLOUQPEKEWCQLBN-CMVGPNDKSA-N
XLogP6.31
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate (CID 70033769) is methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)NCC(=O)N(Cc2ccccc2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2F)c1.
What is the InChIKey of methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
The InChIKey is LOUQPEKEWCQLBN-CMVGPNDKSA-N. The full InChI is InChI=1S/C35H34FN3O4/c1-43-34(41)28-14-9-15-29(21-28)38-35(42)37-22-32(40)39(23-24-10-3-2-4-11-24)33-27(20-26-13-6-8-17-31(26)36)19-18-25-12-5-7-16-30(25)33/h2-17,21,27,33H,18-20,22-23H2,1H3,(H2,37,38,42)/t27-,33-/m0/s1.
What are the key properties of methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate?
methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate has a molecular weight of 579.67 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[benzyl-[(1S,2S)-2-[(2-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoate is sourced from PubChem (CID 70033769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).