2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid

C24H35N7O5 — CID 67746230

About 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid

2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid (PubChem CID 67746230) has the molecular formula C24H35N7O5 and a molecular weight of 501.59 g/mol. Its IUPAC name is 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
• PubChem CID: 67746230
• Molecular Formula: C24H35N7O5
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.27
• IUPAC Name: 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
• SMILES: [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)NCc2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1
• InChI: InChI=1S/C24H35N7O5/c25-23(26)30-10-4-7-17(14-30)13-27-20(32)11-19(22(35)31(15-21(33)34)18-8-9-18)29-24(36)28-12-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2,(H3,25,26)(H,27,32)(H,33,34)(H2,28,29,36)/t17-,19-/m0/s1
• InChIKey: MHTXSRMLUOHLMK-HKUYNNGSSA-N
• XLogP: 0.04
• TPSA: 180.95 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	501.59
LogP ≤ 5	0.04
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-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

The IUPAC name of 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid (CID 67746230) is 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)NCc2ccccc2)C(=O)N(CC(=O)O)C2CC2)C1.

What is the InChIKey of 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

The InChIKey is MHTXSRMLUOHLMK-HKUYNNGSSA-N. The full InChI is InChI=1S/C24H35N7O5/c25-23(26)30-10-4-7-17(14-30)13-27-20(32)11-19(22(35)31(15-21(33)34)18-8-9-18)29-24(36)28-12-16-5-2-1-3-6-16/h1-3,5-6,17-19H,4,7-15H2,(H3,25,26)(H,27,32)(H,33,34)(H2,28,29,36)/t17-,19-/m0/s1.

What are the key properties of 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid?

2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid has a molecular weight of 501.59 g/mol, XLogP of 0.04, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 67746230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).