(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

C26H35N5O4 — CID 118138675

About (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (PubChem CID 118138675) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 118138675
• Molecular Formula: C26H35N5O4
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.27
• IUPAC Name: (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
• SMILES: CC(C)Oc1cccc(N2CCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1
• InChI: InChI=1S/C26H35N5O4/c1-17(2)35-23-8-6-7-22(31-13-4-3-5-14-31)20(23)16-29-26(28)30-24(32)19-11-9-18(10-12-19)15-21(27)25(33)34/h6-12,17,21H,3-5,13-16,27H2,1-2H3,(H,33,34)(H3,28,29,30,32)/t21-/m0/s1
• InChIKey: OBPHTLFTUSNZLD-NRFANRHFSA-N
• XLogP: 2.66
• TPSA: 143.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid (CID 118138675) is (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is CC(C)Oc1cccc(N2CCCCC2)c1C/N=C(\N)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1.

What is the InChIKey of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

The InChIKey is OBPHTLFTUSNZLD-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N5O4/c1-17(2)35-23-8-6-7-22(31-13-4-3-5-14-31)20(23)16-29-26(28)30-24(32)19-11-9-18(10-12-19)15-21(27)25(33)34/h6-12,17,21H,3-5,13-16,27H2,1-2H3,(H,33,34)(H3,28,29,30,32)/t21-/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 481.60 g/mol, XLogP of 2.66, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[[N'-[(2-piperidin-1-yl-6-propan-2-yloxyphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 118138675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).