3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid

C40H37NO4 — CID 70012105

IUPAC3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid
SMILESCOc1ccc2c(c1)CC[C@@H](Cc1ccccc1)[C@@H]2N(Cc1ccccc1)C(=O)Cc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C40H37NO4/c1-45-36-20-21-37-33(26-36)18-19-34(22-28-10-4-2-5-11-28)39(37)41(27-29-12-6-3-7-13-29)38(42)24-30-14-8-15-31(23-30)32-16-9-17-35(25-32)40(43)44/h2-17,20-21,23,25-26,34,39H,18-19,22,24,27H2,1H3,(H,43,44)/t34-,39-/m0/s1
InChIKeyAVIRZPKIACZNCP-FPCLRPRSSA-N
MW595.74 g/mol
LogP8.18
Rot. Bonds10

About 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid

3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid (PubChem CID 70012105) has the molecular formula C40H37NO4 and a molecular weight of 595.74 g/mol. Its IUPAC name is 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid
PubChem CID70012105
Molecular FormulaC40H37NO4
Molecular Weight595.74 g/mol
Exact Mass595.27
IUPAC Name3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid
SMILESCOc1ccc2c(c1)CC[C@@H](Cc1ccccc1)[C@@H]2N(Cc1ccccc1)C(=O)Cc1cccc(-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C40H37NO4/c1-45-36-20-21-37-33(26-36)18-19-34(22-28-10-4-2-5-11-28)39(37)41(27-29-12-6-3-7-13-29)38(42)24-30-14-8-15-31(23-30)32-16-9-17-35(25-32)40(43)44/h2-17,20-21,23,25-26,34,39H,18-19,22,24,27H2,1H3,(H,43,44)/t34-,39-/m0/s1
InChIKeyAVIRZPKIACZNCP-FPCLRPRSSA-N
XLogP8.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?
The IUPAC name of 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid (CID 70012105) is 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid is COc1ccc2c(c1)CC[C@@H](Cc1ccccc1)[C@@H]2N(Cc1ccccc1)C(=O)Cc1cccc(-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?
The InChIKey is AVIRZPKIACZNCP-FPCLRPRSSA-N. The full InChI is InChI=1S/C40H37NO4/c1-45-36-20-21-37-33(26-36)18-19-34(22-28-10-4-2-5-11-28)39(37)41(27-29-12-6-3-7-13-29)38(42)24-30-14-8-15-31(23-30)32-16-9-17-35(25-32)40(43)44/h2-17,20-21,23,25-26,34,39H,18-19,22,24,27H2,1H3,(H,43,44)/t34-,39-/m0/s1.
What are the key properties of 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid?
3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid has a molecular weight of 595.74 g/mol, XLogP of 8.18, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[benzyl-[(1S,2S)-2-benzyl-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl]phenyl]benzoic acid is sourced from PubChem (CID 70012105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).