tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate

C33H45F3N6O5 — CID 166470546

IUPACtert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C33H45F3N6O5/c1-18(2)42-25(13-14-39-42)29(44)41-27(26(20-7-8-20)21-9-10-21)30(45)40-24-12-11-22(15-23(24)34)19(3)28(43)37-16-33(35,36)17-38-31(46)47-32(4,5)6/h11-15,18-21,26-27H,7-10,16-17H2,1-6H3,(H,37,43)(H,38,46)(H,40,45)(H,41,44)/t19-,27-/m0/s1
InChIKeyJDOACGZAIHUOKF-PPHZAIPVSA-N
MW662.75 g/mol
LogP5.16
Rot. Bonds14

About tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate (PubChem CID 166470546) has the molecular formula C33H45F3N6O5 and a molecular weight of 662.75 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
PubChem CID166470546
Molecular FormulaC33H45F3N6O5
Molecular Weight662.75 g/mol
Exact Mass662.34
IUPAC Nametert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate
SMILESCC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc1F)C(C1CC1)C1CC1
InChIInChI=1S/C33H45F3N6O5/c1-18(2)42-25(13-14-39-42)29(44)41-27(26(20-7-8-20)21-9-10-21)30(45)40-24-12-11-22(15-23(24)34)19(3)28(43)37-16-33(35,36)17-38-31(46)47-32(4,5)6/h11-15,18-21,26-27H,7-10,16-17H2,1-6H3,(H,37,43)(H,38,46)(H,40,45)(H,41,44)/t19-,27-/m0/s1
InChIKeyJDOACGZAIHUOKF-PPHZAIPVSA-N
XLogP5.16
TPSA143.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

CID 153616520
CID 153616520
CID 121499148
CID 121499148
CID 156779387
CID 156779387
CID 156779416
CID 156779416
CID 125181307
CID 125181307
CID 118304814
CID 118304814
CID 162362242
CID 162362242
CID 162362401
CID 162362401
CID 166871993
CID 166871993
CID 7708005
CID 7708005
CID 24817204
CID 24817204
CID 168293121
CID 168293121

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate (CID 166470546) is tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate is CC(C)n1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)C(=O)NCC(F)(F)CNC(=O)OC(C)(C)C)cc1F)C(C1CC1)C1CC1.
What is the InChIKey of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
The InChIKey is JDOACGZAIHUOKF-PPHZAIPVSA-N. The full InChI is InChI=1S/C33H45F3N6O5/c1-18(2)42-25(13-14-39-42)29(44)41-27(26(20-7-8-20)21-9-10-21)30(45)40-24-12-11-22(15-23(24)34)19(3)28(43)37-16-33(35,36)17-38-31(46)47-32(4,5)6/h11-15,18-21,26-27H,7-10,16-17H2,1-6H3,(H,37,43)(H,38,46)(H,40,45)(H,41,44)/t19-,27-/m0/s1.
What are the key properties of tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate has a molecular weight of 662.75 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2S)-2-[4-[[(2S)-3,3-dicyclopropyl-2-[(2-propan-2-ylpyrazole-3-carbonyl)amino]propanoyl]amino]-3-fluorophenyl]propanoyl]amino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 166470546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).