2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid

C24H30N6O6S — CID 67689888

About 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid

2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 67689888) has the molecular formula C24H30N6O6S and a molecular weight of 530.61 g/mol. Its IUPAC name is 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
• PubChem CID: 67689888
• Molecular Formula: C24H30N6O6S
• Molecular Weight: 530.61 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@H](Cc2ccccc2)NS(C)(=O)=O)cn1
• InChI: InChI=1S/C24H30N6O6S/c1-37(35,36)29-19(12-16-6-3-2-4-7-16)22(33)30-11-5-10-24(30,13-20(31)32)23(34)28-15-17-8-9-18(21(25)26)27-14-17/h2-4,6-9,14,19,29H,5,10-13,15H2,1H3,(H3,25,26)(H,28,34)(H,31,32)/t19-,24+/m0/s1
• InChIKey: NRMNVAVQJKOPGE-YADARESESA-N
• XLogP: -0.02
• TPSA: 195.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.61
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

The IUPAC name of 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid (CID 67689888) is 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid.

What is the SMILES notation for 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

The canonical SMILES for 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)[C@]2(CC(=O)O)CCCN2C(=O)[C@H](Cc2ccccc2)NS(C)(=O)=O)cn1.

What is the InChIKey of 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

The InChIKey is NRMNVAVQJKOPGE-YADARESESA-N. The full InChI is InChI=1S/C24H30N6O6S/c1-37(35,36)29-19(12-16-6-3-2-4-7-16)22(33)30-11-5-10-24(30,13-20(31)32)23(34)28-15-17-8-9-18(21(25)26)27-14-17/h2-4,6-9,14,19,29H,5,10-13,15H2,1H3,(H3,25,26)(H,28,34)(H,31,32)/t19-,24+/m0/s1.

What are the key properties of 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid?

2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 530.61 g/mol, XLogP of -0.02, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(6-carbamimidoyl-3-pyridinyl)methylcarbamoyl]-1-[(2S)-2-(methanesulfonamido)-3-phenylpropanoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 67689888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).