(2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

C24H29F2N7O3 — CID 165139223

About (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 165139223) has the molecular formula C24H29F2N7O3 and a molecular weight of 501.54 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 165139223
• Molecular Formula: C24H29F2N7O3
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.23
• IUPAC Name: (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CN(N)C(=O)N[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1
• InChI: InChI=1S/C24H29F2N7O3/c1-32(28)24(36)31-21(27)23(35)33-12-15(25)11-18(33)22(34)30-19(14-5-3-2-4-6-14)17-10-9-16(13-7-8-13)20(26)29-17/h2-6,9-10,13,15,18-19,21H,7-8,11-12,27-28H2,1H3,(H,30,34)(H,31,36)/t15-,18+,19+,21+/m1/s1
• InChIKey: DKDFCPYEIBOKLX-CCMRYFRJSA-N
• XLogP: 1.04
• TPSA: 146.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide (CID 165139223) is (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is CN(N)C(=O)N[C@H](N)C(=O)N1C[C@H](F)C[C@H]1C(=O)N[C@@H](c1ccccc1)c1ccc(C2CC2)c(F)n1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is DKDFCPYEIBOKLX-CCMRYFRJSA-N. The full InChI is InChI=1S/C24H29F2N7O3/c1-32(28)24(36)31-21(27)23(35)33-12-15(25)11-18(33)22(34)30-19(14-5-3-2-4-6-14)17-10-9-16(13-7-8-13)20(26)29-17/h2-6,9-10,13,15,18-19,21H,7-8,11-12,27-28H2,1H3,(H,30,34)(H,31,36)/t15-,18+,19+,21+/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 501.54 g/mol, XLogP of 1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-amino-2-[[amino(methyl)carbamoyl]amino]acetyl]-N-[(S)-(5-cyclopropyl-6-fluoro-2-pyridinyl)-phenylmethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 165139223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).