(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

C32H45N5O4 — CID 165121854

About (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 165121854) has the molecular formula C32H45N5O4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• PubChem CID: 165121854
• Molecular Formula: C32H45N5O4
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.35
• IUPAC Name: (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid
• SMILES: C[C@@H]1CN(c2cccc([C@@H](CNC(=O)[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)C(=O)O)c2)C[C@H](C)O1
• InChI: InChI=1S/C32H45N5O4/c1-22-19-37(20-23(2)41-22)28-11-3-7-25(17-28)29(32(39)40)18-34-31(38)26-9-5-15-36(21-26)16-6-10-27-13-12-24-8-4-14-33-30(24)35-27/h3,7,11-13,17,22-23,26,29H,4-6,8-10,14-16,18-21H2,1-2H3,(H,33,35)(H,34,38)(H,39,40)/t22-,23+,26-,29-/m1/s1
• InChIKey: AJJMQUIMBNQJCY-ISOPDOTQSA-N
• XLogP: 3.68
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid (CID 165121854) is (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is C[C@@H]1CN(c2cccc([C@@H](CNC(=O)[C@@H]3CCCN(CCCc4ccc5c(n4)NCCC5)C3)C(=O)O)c2)C[C@H](C)O1.

What is the InChIKey of (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

The InChIKey is AJJMQUIMBNQJCY-ISOPDOTQSA-N. The full InChI is InChI=1S/C32H45N5O4/c1-22-19-37(20-23(2)41-22)28-11-3-7-25(17-28)29(32(39)40)18-34-31(38)26-9-5-15-36(21-26)16-6-10-27-13-12-24-8-4-14-33-30(24)35-27/h3,7,11-13,17,22-23,26,29H,4-6,8-10,14-16,18-21H2,1-2H3,(H,33,35)(H,34,38)(H,39,40)/t22-,23+,26-,29-/m1/s1.

What are the key properties of (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid?

(2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 563.74 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]phenyl]-3-[[(3R)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 165121854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).