Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

C₃₃H₄₉F₄N₃O₅ — CID 175570721

About Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate

Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (PubChem CID 175570721) has the molecular formula C₃₃H₄₉F₄N₃O₅ and a molecular weight of 643.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
• PubChem CID: 175570721
• Molecular Formula: C₃₃H₄₉F₄N₃O₅
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.36
• IUPAC Name: tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate
• SMILES: COCc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)c(F)cc1C(C)C(=O)NC(F)C(F)F
• InChI: InChI=1S/C33H49F4N3O5/c1-19(30(41)40-29(37)28(35)36)23-17-24(34)25(16-22(23)18-44-5)38-31(42)27(39-32(43)45-33(2,3)4)26(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h16-17,19-21,26-29H,6-15,18H2,1-5H3,(H,38,42)(H,39,43)(H,40,41)/t19?,27-,29?/m0/s1
• InChIKey: MNUPATKEKMTMRY-YFFVPJLLSA-N
• XLogP: 7.36
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The IUPAC name of Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate (CID 175570721) is tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is COCc1cc(NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C2CCCCC2)C2CCCCC2)c(F)cc1C(C)C(=O)NC(F)C(F)F.

What is the InChIKey of Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

The InChIKey is MNUPATKEKMTMRY-YFFVPJLLSA-N. The full InChI is InChI=1S/C33H49F4N3O5/c1-19(30(41)40-29(37)28(35)36)23-17-24(34)25(16-22(23)18-44-5)38-31(42)27(39-32(43)45-33(2,3)4)26(20-12-8-6-9-13-20)21-14-10-7-11-15-21/h16-17,19-21,26-29H,6-15,18H2,1-5H3,(H,38,42)(H,39,43)(H,40,41)/t19?,27-,29?/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate?

Tert-butyl N-[(2S)-1,1-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate has a molecular weight of 643.76 g/mol, XLogP of 7.36, 12 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-dicyclohexyl-3-[2-fluoro-5-(methoxymethyl)-4-[1-oxo-1-(1,2,2-trifluoroethylamino)propan-2-yl]anilino]-3-oxopropan-2-yl]carbamate is sourced from PubChem (CID 175570721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175570721 — identifiers, structure, computed properties (public domain)

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