ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C30H47FN4O8 — CID 71270611

About ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 71270611) has the molecular formula C30H47FN4O8 and a molecular weight of 610.72 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 71270611
• Molecular Formula: C30H47FN4O8
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.34
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccnc(F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H47FN4O8/c1-28(2,3)41-23(36)14-13-21(26(39)43-30(7,8)9)35-27(40)34-20(25(38)42-29(4,5)6)12-10-11-16-33-24(37)19-15-17-32-22(31)18-19/h15,17-18,20-21H,10-14,16H2,1-9H3,(H,33,37)(H2,34,35,40)/t20-,21-/m0/s1
• InChIKey: ROZWELDTAGNVEI-SFTDATJTSA-N
• XLogP: 3.96
• TPSA: 162.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 71270611) is ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)c1ccnc(F)c1)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is ROZWELDTAGNVEI-SFTDATJTSA-N. The full InChI is InChI=1S/C30H47FN4O8/c1-28(2,3)41-23(36)14-13-21(26(39)43-30(7,8)9)35-27(40)34-20(25(38)42-29(4,5)6)12-10-11-16-33-24(37)19-15-17-32-22(31)18-19/h15,17-18,20-21H,10-14,16H2,1-9H3,(H,33,37)(H2,34,35,40)/t20-,21-/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 610.72 g/mol, XLogP of 3.96, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[(2-fluoropyridine-4-carbonyl)amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 71270611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).