2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

C24H36N6O4 — CID 11963489

About 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid

2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (PubChem CID 11963489) has the molecular formula C24H36N6O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• PubChem CID: 11963489
• Molecular Formula: C24H36N6O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.28
• IUPAC Name: 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CCCC2)cn1
• InChI: InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1
• InChIKey: OYDOPLZDDBTLCK-LJQANCHMSA-N
• XLogP: 1.42
• TPSA: 170.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	6
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 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid (CID 11963489) is 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)CCCC2)cn1.

What is the InChIKey of 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

The InChIKey is OYDOPLZDDBTLCK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H36N6O4/c25-21(26)18-9-8-17(13-27-18)14-29-23(34)24(10-4-5-11-24)30-22(33)19(28-15-20(31)32)12-16-6-2-1-3-7-16/h8-9,13,16,19,28H,1-7,10-12,14-15H2,(H3,25,26)(H,29,34)(H,30,33)(H,31,32)/t19-/m1/s1.

What are the key properties of 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid?

2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid has a molecular weight of 472.59 g/mol, XLogP of 1.42, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-1-[[1-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]cyclopentyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]acetic acid is sourced from PubChem (CID 11963489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).