tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

C27H35F4N3O4 — CID 166470543

IUPACtert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
SMILESC=Cc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c(F)cc1[C@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H35F4N3O4/c1-6-15-11-20(19(28)12-18(15)14(2)23(35)32-13-27(29,30)31)33-24(36)22(34-25(37)38-26(3,4)5)21(16-7-8-16)17-9-10-17/h6,11-12,14,16-17,21-22H,1,7-10,13H2,2-5H3,(H,32,35)(H,33,36)(H,34,37)/t14-,22-/m0/s1
InChIKeyHLPKQWHUTFTDPV-FPTDNZKUSA-N
MW541.59 g/mol
LogP5.52
Rot. Bonds10

About tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 166470543) has the molecular formula C27H35F4N3O4 and a molecular weight of 541.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
PubChem CID166470543
Molecular FormulaC27H35F4N3O4
Molecular Weight541.59 g/mol
Exact Mass541.26
IUPAC Nametert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
SMILESC=Cc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c(F)cc1[C@H](C)C(=O)NCC(F)(F)F
InChIInChI=1S/C27H35F4N3O4/c1-6-15-11-20(19(28)12-18(15)14(2)23(35)32-13-27(29,30)31)33-24(36)22(34-25(37)38-26(3,4)5)21(16-7-8-16)17-9-10-17/h6,11-12,14,16-17,21-22H,1,7-10,13H2,2-5H3,(H,32,35)(H,33,36)(H,34,37)/t14-,22-/m0/s1
InChIKeyHLPKQWHUTFTDPV-FPTDNZKUSA-N
XLogP5.52
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.59
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (CID 166470543) is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is C=Cc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)c(F)cc1[C@H](C)C(=O)NCC(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?
The InChIKey is HLPKQWHUTFTDPV-FPTDNZKUSA-N. The full InChI is InChI=1S/C27H35F4N3O4/c1-6-15-11-20(19(28)12-18(15)14(2)23(35)32-13-27(29,30)31)33-24(36)22(34-25(37)38-26(3,4)5)21(16-7-8-16)17-9-10-17/h6,11-12,14,16-17,21-22H,1,7-10,13H2,2-5H3,(H,32,35)(H,33,36)(H,34,37)/t14-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 541.59 g/mol, XLogP of 5.52, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[5-ethenyl-2-fluoro-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166470543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).