tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate

C25H35ClN4O6 — CID 163740368

About tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate (PubChem CID 163740368) has the molecular formula C25H35ClN4O6 and a molecular weight of 523.03 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
• PubChem CID: 163740368
• Molecular Formula: C25H35ClN4O6
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.22
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate
• SMILES: CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(Cl)ccc3o2)C[C@H]1C(N)=O
• InChI: InChI=1S/C25H35ClN4O6/c1-5-6-7-8-9-17(28-23(33)36-25(2,3)4)22(32)30-14-16(13-19(30)21(27)31)34-24-29-18-12-15(26)10-11-20(18)35-24/h10-12,16-17,19H,5-9,13-14H2,1-4H3,(H2,27,31)(H,28,33)/t16-,17+,19+/m1/s1
• InChIKey: LHEXIDYQTQVADP-AOIWGVFYSA-N
• XLogP: 4.18
• TPSA: 136.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate (CID 163740368) is tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate is CCCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](Oc2nc3cc(Cl)ccc3o2)C[C@H]1C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?

The InChIKey is LHEXIDYQTQVADP-AOIWGVFYSA-N. The full InChI is InChI=1S/C25H35ClN4O6/c1-5-6-7-8-9-17(28-23(33)36-25(2,3)4)22(32)30-14-16(13-19(30)21(27)31)34-24-29-18-12-15(26)10-11-20(18)35-24/h10-12,16-17,19H,5-9,13-14H2,1-4H3,(H2,27,31)(H,28,33)/t16-,17+,19+/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate has a molecular weight of 523.03 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-carbamoyl-4-[(5-chloro-1,3-benzoxazol-2-yl)oxy]pyrrolidin-1-yl]-1-oxooctan-2-yl]carbamate is sourced from PubChem (CID 163740368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).