3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid

C40H35NO5 — CID 70013668

IUPAC3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)Cc2cccc(-c3cccc(C(=O)O)c3)c2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C40H35NO5/c42-37(24-28-11-6-14-31(22-28)32-15-8-17-35(25-32)40(45)46)41(26-29-12-7-16-34(23-29)39(43)44)38-33(21-27-9-2-1-3-10-27)20-19-30-13-4-5-18-36(30)38/h1-18,22-23,25,33,38H,19-21,24,26H2,(H,43,44)(H,45,46)/t33-,38-/m0/s1
InChIKeyLADDUYPGLNAIFS-BAOFOTJISA-N
MW609.72 g/mol
LogP7.87
Rot. Bonds10

About 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid

3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid (PubChem CID 70013668) has the molecular formula C40H35NO5 and a molecular weight of 609.72 g/mol. Its IUPAC name is 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid
PubChem CID70013668
Molecular FormulaC40H35NO5
Molecular Weight609.72 g/mol
Exact Mass609.25
IUPAC Name3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CN(C(=O)Cc2cccc(-c3cccc(C(=O)O)c3)c2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C40H35NO5/c42-37(24-28-11-6-14-31(22-28)32-15-8-17-35(25-32)40(45)46)41(26-29-12-7-16-34(23-29)39(43)44)38-33(21-27-9-2-1-3-10-27)20-19-30-13-4-5-18-36(30)38/h1-18,22-23,25,33,38H,19-21,24,26H2,(H,43,44)(H,45,46)/t33-,38-/m0/s1
InChIKeyLADDUYPGLNAIFS-BAOFOTJISA-N
XLogP7.87
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid (CID 70013668) is 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid is O=C(O)c1cccc(CN(C(=O)Cc2cccc(-c3cccc(C(=O)O)c3)c2)[C@@H]2c3ccccc3CC[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid?
The InChIKey is LADDUYPGLNAIFS-BAOFOTJISA-N. The full InChI is InChI=1S/C40H35NO5/c42-37(24-28-11-6-14-31(22-28)32-15-8-17-35(25-32)40(45)46)41(26-29-12-7-16-34(23-29)39(43)44)38-33(21-27-9-2-1-3-10-27)20-19-30-13-4-5-18-36(30)38/h1-18,22-23,25,33,38H,19-21,24,26H2,(H,43,44)(H,45,46)/t33-,38-/m0/s1.
What are the key properties of 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid?
3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid has a molecular weight of 609.72 g/mol, XLogP of 7.87, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S,2S)-2-benzyl-1,2,3,4-tetrahydronaphthalen-1-yl]-[2-[3-(3-carboxyphenyl)phenyl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 70013668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).