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

C27H35F4N3O5 — CID 166470479

IUPACtert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
SMILESC[C@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1CC=O
InChIInChI=1S/C27H35F4N3O5/c1-14(23(36)32-13-27(29,30)31)18-12-19(28)20(11-17(18)9-10-35)33-24(37)22(34-25(38)39-26(2,3)4)21(15-5-6-15)16-7-8-16/h10-12,14-16,21-22H,5-9,13H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)/t14-,22-/m0/s1
InChIKeyKYZKZWYEEFTQNP-FPTDNZKUSA-N
MW557.59 g/mol
LogP4.62
Rot. Bonds11

About tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-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-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 166470479) has the molecular formula C27H35F4N3O5 and a molecular weight of 557.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-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-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
PubChem CID166470479
Molecular FormulaC27H35F4N3O5
Molecular Weight557.59 g/mol
Exact Mass557.25
IUPAC Nametert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
SMILESC[C@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1CC=O
InChIInChI=1S/C27H35F4N3O5/c1-14(23(36)32-13-27(29,30)31)18-12-19(28)20(11-17(18)9-10-35)33-24(37)22(34-25(38)39-26(2,3)4)21(15-5-6-15)16-7-8-16/h10-12,14-16,21-22H,5-9,13H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)/t14-,22-/m0/s1
InChIKeyKYZKZWYEEFTQNP-FPTDNZKUSA-N
XLogP4.62
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.59
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-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-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (CID 166470479) is tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-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-[2-fluoro-5-(2-oxoethyl)-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-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is C[C@H](C(=O)NCC(F)(F)F)c1cc(F)c(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CC2)C2CC2)cc1CC=O.
What is the InChIKey of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?
The InChIKey is KYZKZWYEEFTQNP-FPTDNZKUSA-N. The full InChI is InChI=1S/C27H35F4N3O5/c1-14(23(36)32-13-27(29,30)31)18-12-19(28)20(11-17(18)9-10-35)33-24(37)22(34-25(38)39-26(2,3)4)21(15-5-6-15)16-7-8-16/h10-12,14-16,21-22H,5-9,13H2,1-4H3,(H,32,36)(H,33,37)(H,34,38)/t14-,22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-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-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 557.59 g/mol, XLogP of 4.62, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1,1-dicyclopropyl-3-[2-fluoro-5-(2-oxoethyl)-4-[(2S)-1-oxo-1-(2,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166470479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).