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

C29H42F3N3O6 — CID 58262984

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC1(C)[C@@H]2[C@@H](C(=O)CC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C29H42F3N3O6/c1-27(2)18-14-35(22(20(18)27)19(36)13-17(12-15-10-11-15)23(37)24(33)38)25(39)21(16-8-6-5-7-9-16)34-26(40)41-28(3,4)29(30,31)32/h15-18,20-22H,5-14H2,1-4H3,(H2,33,38)(H,34,40)/t17?,18-,20-,21-,22+/m0/s1
InChIKeyRLERSFIMKXEKCW-KGZGCZEESA-N
MW585.66 g/mol
LogP3.92
Rot. Bonds11

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

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58262984) has the molecular formula C29H42F3N3O6 and a molecular weight of 585.66 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58262984
Molecular FormulaC29H42F3N3O6
Molecular Weight585.66 g/mol
Exact Mass585.30
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC1(C)[C@@H]2[C@@H](C(=O)CC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C3CCCCC3)C[C@@H]21
InChIInChI=1S/C29H42F3N3O6/c1-27(2)18-14-35(22(20(18)27)19(36)13-17(12-15-10-11-15)23(37)24(33)38)25(39)21(16-8-6-5-7-9-16)34-26(40)41-28(3,4)29(30,31)32/h15-18,20-22H,5-14H2,1-4H3,(H2,33,38)(H,34,40)/t17?,18-,20-,21-,22+/m0/s1
InChIKeyRLERSFIMKXEKCW-KGZGCZEESA-N
XLogP3.92
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 53.92
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-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]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-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58262984) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC1(C)[C@@H]2[C@@H](C(=O)CC(CC3CC3)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)OC(C)(C)C(F)(F)F)C3CCCCC3)C[C@@H]21.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is RLERSFIMKXEKCW-KGZGCZEESA-N. The full InChI is InChI=1S/C29H42F3N3O6/c1-27(2)18-14-35(22(20(18)27)19(36)13-17(12-15-10-11-15)23(37)24(33)38)25(39)21(16-8-6-5-7-9-16)34-26(40)41-28(3,4)29(30,31)32/h15-18,20-22H,5-14H2,1-4H3,(H2,33,38)(H,34,40)/t17?,18-,20-,21-,22+/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 585.66 g/mol, XLogP of 3.92, 11 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-[(1S)-2-[(1R,2S,5S)-2-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58262984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).