3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

C35H35ClN4O7 — CID 18315256

About 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 18315256) has the molecular formula C35H35ClN4O7 and a molecular weight of 659.14 g/mol. Its IUPAC name is 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 18315256
• Molecular Formula: C35H35ClN4O7
• Molecular Weight: 659.14 g/mol
• Exact Mass: 658.22
• IUPAC Name: 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2c(Cl)cccc2Oc2ccccc2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C35H35ClN4O7/c1-23-9-6-7-13-28(23)38-35(45)39-29-16-15-24(19-31(29)46-2)20-32(41)37-21-33(42)40(18-17-34(43)44)22-26-27(36)12-8-14-30(26)47-25-10-4-3-5-11-25/h3-16,19H,17-18,20-22H2,1-2H3,(H,37,41)(H,43,44)(H2,38,39,45)
• InChIKey: JFHYBDTWNYOVKW-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 146.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.14
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (CID 18315256) is 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2c(Cl)cccc2Oc2ccccc2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is JFHYBDTWNYOVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClN4O7/c1-23-9-6-7-13-28(23)38-35(45)39-29-16-15-24(19-31(29)46-2)20-32(41)37-21-33(42)40(18-17-34(43)44)22-26-27(36)12-8-14-30(26)47-25-10-4-3-5-11-25/h3-16,19H,17-18,20-22H2,1-2H3,(H,37,41)(H,43,44)(H2,38,39,45).

What are the key properties of 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?

3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 659.14 g/mol, XLogP of 6.26, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloro-6-phenoxyphenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18315256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).