3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid

C35H35N3O5 — CID 70031704

About 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid

3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid (PubChem CID 70031704) has the molecular formula C35H35N3O5 and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid
• PubChem CID: 70031704
• Molecular Formula: C35H35N3O5
• Molecular Weight: 577.68 g/mol
• Exact Mass: 577.26
• IUPAC Name: 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid
• SMILES: COc1ccccc1C[C@@H]1CCc2ccccc2[C@H]1N(Cc1ccccc1)C(=O)CNC(=O)Nc1cccc(C(=O)O)c1
• InChI: InChI=1S/C35H35N3O5/c1-43-31-17-8-6-13-26(31)20-27-19-18-25-12-5-7-16-30(25)33(27)38(23-24-10-3-2-4-11-24)32(39)22-36-35(42)37-29-15-9-14-28(21-29)34(40)41/h2-17,21,27,33H,18-20,22-23H2,1H3,(H,40,41)(H2,36,37,42)/t27-,33-/m0/s1
• InChIKey: SLXUEHVNCNLOGV-CMVGPNDKSA-N
• XLogP: 6.09
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.68
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid?

The IUPAC name of 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid (CID 70031704) is 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid.

What is the SMILES notation for 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid?

The canonical SMILES for 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid is COc1ccccc1C[C@@H]1CCc2ccccc2[C@H]1N(Cc1ccccc1)C(=O)CNC(=O)Nc1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid?

The InChIKey is SLXUEHVNCNLOGV-CMVGPNDKSA-N. The full InChI is InChI=1S/C35H35N3O5/c1-43-31-17-8-6-13-26(31)20-27-19-18-25-12-5-7-16-30(25)33(27)38(23-24-10-3-2-4-11-24)32(39)22-36-35(42)37-29-15-9-14-28(21-29)34(40)41/h2-17,21,27,33H,18-20,22-23H2,1H3,(H,40,41)(H2,36,37,42)/t27-,33-/m0/s1.

What are the key properties of 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid?

3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid has a molecular weight of 577.68 g/mol, XLogP of 6.09, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[benzyl-[(1S,2S)-2-[(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]carbamoylamino]benzoic acid is sourced from PubChem (CID 70031704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).