(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

C30H36N4O5 — CID 25184417

About (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid

(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (PubChem CID 25184417) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• PubChem CID: 25184417
• Molecular Formula: C30H36N4O5
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.27
• IUPAC Name: (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
• SMILES: CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3ccccc3)C(=O)O)cc2)n1
• InChI: InChI=1S/C30H36N4O5/c1-20(2)18-25(33-28(35)22-8-5-4-6-9-22)29(36)34-26(30(37)38)19-21-12-14-24(15-13-21)39-17-16-23-10-7-11-27(31-3)32-23/h4-15,20,25-26H,16-19H2,1-3H3,(H,31,32)(H,33,35)(H,34,36)(H,37,38)/t25-,26-/m0/s1
• InChIKey: DVNWOSNVVNAUNU-UIOOFZCWSA-N
• XLogP: 3.70
• TPSA: 129.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid (CID 25184417) is (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is CNc1cccc(CCOc2ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c3ccccc3)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

The InChIKey is DVNWOSNVVNAUNU-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-20(2)18-25(33-28(35)22-8-5-4-6-9-22)29(36)34-26(30(37)38)19-21-12-14-24(15-13-21)39-17-16-23-10-7-11-27(31-3)32-23/h4-15,20,25-26H,16-19H2,1-3H3,(H,31,32)(H,33,35)(H,34,36)(H,37,38)/t25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid?

(2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid has a molecular weight of 532.64 g/mol, XLogP of 3.70, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-benzamido-4-methylpentanoyl]amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 25184417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).