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

C33H36F2N4O7 — CID 162624846

IUPACtert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H36F2N4O7/c1-20-8-11-26(39-29(41)32(12-13-32)23-9-10-24-25(19-23)45-33(34,35)44-24)38-27(20)21-6-5-7-22(18-21)28(40)36-14-16-43-17-15-37-30(42)46-31(2,3)4/h5-11,18-19H,12-17H2,1-4H3,(H,36,40)(H,37,42)(H,38,39,41)
InChIKeyRQRKYLXHKYPSAN-UHFFFAOYSA-N
MW638.67 g/mol
LogP5.32
Rot. Bonds11

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

tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate (PubChem CID 162624846) has the molecular formula C33H36F2N4O7 and a molecular weight of 638.67 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate
PubChem CID162624846
Molecular FormulaC33H36F2N4O7
Molecular Weight638.67 g/mol
Exact Mass638.26
IUPAC Nametert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C33H36F2N4O7/c1-20-8-11-26(39-29(41)32(12-13-32)23-9-10-24-25(19-23)45-33(34,35)44-24)38-27(20)21-6-5-7-22(18-21)28(40)36-14-16-43-17-15-37-30(42)46-31(2,3)4/h5-11,18-19H,12-17H2,1-4H3,(H,36,40)(H,37,42)(H,38,39,41)
InChIKeyRQRKYLXHKYPSAN-UHFFFAOYSA-N
XLogP5.32
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.67
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate (CID 162624846) is tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)NCCOCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate?
The InChIKey is RQRKYLXHKYPSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F2N4O7/c1-20-8-11-26(39-29(41)32(12-13-32)23-9-10-24-25(19-23)45-33(34,35)44-24)38-27(20)21-6-5-7-22(18-21)28(40)36-14-16-43-17-15-37-30(42)46-31(2,3)4/h5-11,18-19H,12-17H2,1-4H3,(H,36,40)(H,37,42)(H,38,39,41).
What are the key properties of tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 638.67 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]benzoyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 162624846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).