2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C26H40N6O4 — CID 68538807

About 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 68538807) has the molecular formula C26H40N6O4 and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• PubChem CID: 68538807
• Molecular Formula: C26H40N6O4
• Molecular Weight: 500.64 g/mol
• Exact Mass: 500.31
• IUPAC Name: 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• SMILES: [H]/N=C(\N)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCC(=O)O)CC1
• InChI: InChI=1S/C26H40N6O4/c27-26(28)32-13-11-20(12-14-32)30-25(36)22(16-19-9-5-2-6-10-19)31-24(35)21(29-17-23(33)34)15-18-7-3-1-4-8-18/h2,5-6,9-10,18,20-22,29H,1,3-4,7-8,11-17H2,(H3,27,28)(H,30,36)(H,31,35)(H,33,34)/t21?,22-/m1/s1
• InChIKey: ACABAFZPAHACDM-FOIFJWKZSA-N
• XLogP: 1.20
• TPSA: 160.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.64
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 68538807) is 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)N1CCC(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CC2CCCCC2)NCC(=O)O)CC1.

What is the InChIKey of 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The InChIKey is ACABAFZPAHACDM-FOIFJWKZSA-N. The full InChI is InChI=1S/C26H40N6O4/c27-26(28)32-13-11-20(12-14-32)30-25(36)22(16-19-9-5-2-6-10-19)31-24(35)21(29-17-23(33)34)15-18-7-3-1-4-8-18/h2,5-6,9-10,18,20-22,29H,1,3-4,7-8,11-17H2,(H3,27,28)(H,30,36)(H,31,35)(H,33,34)/t21?,22-/m1/s1.

What are the key properties of 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 500.64 g/mol, XLogP of 1.20, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[(2R)-1-[(1-carbamimidoylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 68538807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).