3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid

C29H34N6O6 — CID 70086900

About 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid

3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid (PubChem CID 70086900) has the molecular formula C29H34N6O6 and a molecular weight of 562.63 g/mol. Its IUPAC name is 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
• PubChem CID: 70086900
• Molecular Formula: C29H34N6O6
• Molecular Weight: 562.63 g/mol
• Exact Mass: 562.25
• IUPAC Name: 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
• SMILES: COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)NC(N)C(C)=O)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C29H34N6O6/c1-17-7-5-6-8-21(17)33-29(40)34-22-11-9-19(13-24(22)41-4)14-26(37)35(3)25-12-10-20(16-31-25)23(15-27(38)39)32-28(30)18(2)36/h5-13,16,23,28,32H,14-15,30H2,1-4H3,(H,38,39)(H2,33,34,40)
• InChIKey: JEIFAZKGUHEDDK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 175.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.63
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

The IUPAC name of 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid (CID 70086900) is 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid.

What is the SMILES notation for 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

The canonical SMILES for 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid is COc1cc(CC(=O)N(C)c2ccc(C(CC(=O)O)NC(N)C(C)=O)cn2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

The InChIKey is JEIFAZKGUHEDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O6/c1-17-7-5-6-8-21(17)33-29(40)34-22-11-9-19(13-24(22)41-4)14-26(37)35(3)25-12-10-20(16-31-25)23(15-27(38)39)32-28(30)18(2)36/h5-13,16,23,28,32H,14-15,30H2,1-4H3,(H,38,39)(H2,33,34,40).

What are the key properties of 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid?

3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid has a molecular weight of 562.63 g/mol, XLogP of 3.23, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 70086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).