tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate

C35H45F3N4O8 — CID 168959885

IUPACtert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC[C@H](O)Cn1c(C(C)(C)CO)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/C35H45F3N4O8/c1-32(2,3)50-31(46)40-11-13-47-12-10-39-18-23(44)19-42-26-17-24(36)25(14-21(26)15-29(42)33(4,5)20-43)41-30(45)34(8-9-34)22-6-7-27-28(16-22)49-35(37,38)48-27/h6-7,14-17,23,39,43-44H,8-13,18-20H2,1-5H3,(H,40,46)(H,41,45)/t23-/m0/s1
InChIKeyNKRQOQKNRNQALQ-QHCPKHFHSA-N
MW706.76 g/mol
LogP4.53
Rot. Bonds15

About tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate (PubChem CID 168959885) has the molecular formula C35H45F3N4O8 and a molecular weight of 706.76 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate
PubChem CID168959885
Molecular FormulaC35H45F3N4O8
Molecular Weight706.76 g/mol
Exact Mass706.32
IUPAC Nametert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCNC[C@H](O)Cn1c(C(C)(C)CO)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21
InChIInChI=1S/C35H45F3N4O8/c1-32(2,3)50-31(46)40-11-13-47-12-10-39-18-23(44)19-42-26-17-24(36)25(14-21(26)15-29(42)33(4,5)20-43)41-30(45)34(8-9-34)22-6-7-27-28(16-22)49-35(37,38)48-27/h6-7,14-17,23,39,43-44H,8-13,18-20H2,1-5H3,(H,40,46)(H,41,45)/t23-/m0/s1
InChIKeyNKRQOQKNRNQALQ-QHCPKHFHSA-N
XLogP4.53
TPSA152.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500706.76
LogP ≤ 54.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate (CID 168959885) is tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCNC[C@H](O)Cn1c(C(C)(C)CO)cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc21.
What is the InChIKey of tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate?
The InChIKey is NKRQOQKNRNQALQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C35H45F3N4O8/c1-32(2,3)50-31(46)40-11-13-47-12-10-39-18-23(44)19-42-26-17-24(36)25(14-21(26)15-29(42)33(4,5)20-43)41-30(45)34(8-9-34)22-6-7-27-28(16-22)49-35(37,38)48-27/h6-7,14-17,23,39,43-44H,8-13,18-20H2,1-5H3,(H,40,46)(H,41,45)/t23-/m0/s1.
What are the key properties of tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate has a molecular weight of 706.76 g/mol, XLogP of 4.53, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[(2S)-3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-1-yl]-2-hydroxypropyl]amino]ethoxy]ethyl]carbamate is sourced from PubChem (CID 168959885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).