tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate

C33H36F2N4O6 — CID 162624800

About tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate

tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate (PubChem CID 162624800) has the molecular formula C33H36F2N4O6 and a molecular weight of 622.67 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate
• PubChem CID: 162624800
• Molecular Formula: C33H36F2N4O6
• Molecular Weight: 622.67 g/mol
• Exact Mass: 622.26
• IUPAC Name: tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate
• SMILES: Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCNC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C33H36F2N4O6/c1-20-10-13-26(39-29(41)32(14-15-32)23-11-12-24-25(19-23)44-33(34,35)43-24)38-27(20)21-8-7-9-22(18-21)28(40)36-16-5-6-17-37-30(42)45-31(2,3)4/h7-13,18-19H,5-6,14-17H2,1-4H3,(H,36,40)(H,37,42)(H,38,39,41)
• InChIKey: ADZCGEFIBCUIHK-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 127.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.67
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate (CID 162624800) is tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCCCNC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate?

The InChIKey is ADZCGEFIBCUIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O6/c1-20-10-13-26(39-29(41)32(14-15-32)23-11-12-24-25(19-23)44-33(34,35)43-24)38-27(20)21-8-7-9-22(18-21)28(40)36-16-5-6-17-37-30(42)45-31(2,3)4/h7-13,18-19H,5-6,14-17H2,1-4H3,(H,36,40)(H,37,42)(H,38,39,41).

What are the key properties of tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate?

tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate has a molecular weight of 622.67 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]butyl]carbamate is sourced from PubChem (CID 162624800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).