3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid

C33H33N5O6 — CID 70103962

About 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid

3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid (PubChem CID 70103962) has the molecular formula C33H33N5O6 and a molecular weight of 595.66 g/mol. Its IUPAC name is 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid
• PubChem CID: 70103962
• Molecular Formula: C33H33N5O6
• Molecular Weight: 595.66 g/mol
• Exact Mass: 595.24
• IUPAC Name: 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NCC(=O)c3ccccc3)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C33H33N5O6/c1-21-8-6-7-11-25(21)36-33(43)37-26-14-12-22(16-29(26)44-2)17-31(40)38-30-15-13-24(19-35-30)27(18-32(41)42)34-20-28(39)23-9-4-3-5-10-23/h3-16,19,27,34H,17-18,20H2,1-2H3,(H,41,42)(H,35,38,40)(H2,36,37,43)
• InChIKey: BSENFGXHOVDOJR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 158.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid (CID 70103962) is 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid.

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

The canonical SMILES for 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid is COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NCC(=O)c3ccccc3)cn2)ccc1NC(=O)Nc1ccccc1C.

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

The InChIKey is BSENFGXHOVDOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O6/c1-21-8-6-7-11-25(21)36-33(43)37-26-14-12-22(16-29(26)44-2)17-31(40)38-30-15-13-24(19-35-30)27(18-32(41)42)34-20-28(39)23-9-4-3-5-10-23/h3-16,19,27,34H,17-18,20H2,1-2H3,(H,41,42)(H,35,38,40)(H2,36,37,43).

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

3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid has a molecular weight of 595.66 g/mol, XLogP of 5.21, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]-3-(phenacylamino)propanoic acid is sourced from PubChem (CID 70103962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).