(2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid

C27H30N4O3 — CID 87787032

About (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid

(2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid (PubChem CID 87787032) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid
• PubChem CID: 87787032
• Molecular Formula: C27H30N4O3
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.23
• IUPAC Name: (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid
• SMILES: CCC[C@@]1(C)C(=O)C=C1N(CC)[C@@H](Cc1ccc(Nc2nccc3cnccc23)cc1)C(=O)O
• InChI: InChI=1S/C27H30N4O3/c1-4-12-27(3)23(16-24(27)32)31(5-2)22(26(33)34)15-18-6-8-20(9-7-18)30-25-21-11-13-28-17-19(21)10-14-29-25/h6-11,13-14,16-17,22H,4-5,12,15H2,1-3H3,(H,29,30)(H,33,34)/t22-,27+/m0/s1
• InChIKey: QLWGCBBETKOOMH-WXVAWEFUSA-N
• XLogP: 4.96
• TPSA: 95.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid (CID 87787032) is (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid is CCC[C@@]1(C)C(=O)C=C1N(CC)[C@@H](Cc1ccc(Nc2nccc3cnccc23)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid?

The InChIKey is QLWGCBBETKOOMH-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H30N4O3/c1-4-12-27(3)23(16-24(27)32)31(5-2)22(26(33)34)15-18-6-8-20(9-7-18)30-25-21-11-13-28-17-19(21)10-14-29-25/h6-11,13-14,16-17,22H,4-5,12,15H2,1-3H3,(H,29,30)(H,33,34)/t22-,27+/m0/s1.

What are the key properties of (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid?

(2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid has a molecular weight of 458.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[ethyl-[(4R)-4-methyl-3-oxo-4-propylcyclobuten-1-yl]amino]-3-[4-(2,6-naphthyridin-1-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 87787032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).