(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C27H40F3N3O6 — CID 58262634

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C27H40F3N3O6/c1-24(2,3)20(32-23(38)39-26(6,7)27(28,29)30)22(37)33-12-15-17(25(15,4)5)18(33)16(34)11-14(10-13-8-9-13)19(35)21(31)36/h13-15,17-18,20H,8-12H2,1-7H3,(H2,31,36)(H,32,38)/t14?,15-,17-,18+,20+/m0/s1
InChIKeyRIHZEYCIOUHKJT-UHIAJUARSA-N
MW559.63 g/mol
LogP3.38
Rot. Bonds10

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58262634) has the molecular formula C27H40F3N3O6 and a molecular weight of 559.63 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58262634
Molecular FormulaC27H40F3N3O6
Molecular Weight559.63 g/mol
Exact Mass559.29
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
InChIInChI=1S/C27H40F3N3O6/c1-24(2,3)20(32-23(38)39-26(6,7)27(28,29)30)22(37)33-12-15-17(25(15,4)5)18(33)16(34)11-14(10-13-8-9-13)19(35)21(31)36/h13-15,17-18,20H,8-12H2,1-7H3,(H2,31,36)(H,32,38)/t14?,15-,17-,18+,20+/m0/s1
InChIKeyRIHZEYCIOUHKJT-UHIAJUARSA-N
XLogP3.38
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58262634) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RIHZEYCIOUHKJT-UHIAJUARSA-N. The full InChI is InChI=1S/C27H40F3N3O6/c1-24(2,3)20(32-23(38)39-26(6,7)27(28,29)30)22(37)33-12-15-17(25(15,4)5)18(33)16(34)11-14(10-13-8-9-13)19(35)21(31)36/h13-15,17-18,20H,8-12H2,1-7H3,(H2,31,36)(H,32,38)/t14?,15-,17-,18+,20+/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 559.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-1-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58262634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).