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

C28H32N6O6 — CID 70089640

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

3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid (PubChem CID 70089640) has the molecular formula C28H32N6O6 and a molecular weight of 548.60 g/mol. Its IUPAC name is 3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
• PubChem CID: 70089640
• Molecular Formula: C28H32N6O6
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.24
• IUPAC Name: 3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
• SMILES: COc1cc(CC(=O)Nc2ccc(C(CC(=O)O)NCC(=O)CN)cn2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C28H32N6O6/c1-17-5-3-4-6-21(17)32-28(39)33-22-9-7-18(11-24(22)40-2)12-26(36)34-25-10-8-19(15-31-25)23(13-27(37)38)30-16-20(35)14-29/h3-11,15,23,30H,12-14,16,29H2,1-2H3,(H,37,38)(H,31,34,36)(H2,32,33,39)
• InChIKey: ZEUQXCGITUXNGS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 184.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid (CID 70089640) is 3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid.

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

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

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

The InChIKey is ZEUQXCGITUXNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O6/c1-17-5-3-4-6-21(17)32-28(39)33-22-9-7-18(11-24(22)40-2)12-26(36)34-25-10-8-19(15-31-25)23(13-27(37)38)30-16-20(35)14-29/h3-11,15,23,30H,12-14,16,29H2,1-2H3,(H,37,38)(H,31,34,36)(H2,32,33,39).

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

3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid has a molecular weight of 548.60 g/mol, XLogP of 2.86, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 70089640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).