(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C19H29F3N4O3 — CID 166156873

IUPAC(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C
InChIInChI=1S/C19H29F3N4O3/c1-8(2)14(23)25-15(27)13-11-10(18(11,3)4)7-26(13)16(28)12(9-5-6-9)24-17(29)19(20,21)22/h8-14H,5-7,23H2,1-4H3,(H,24,29)(H,25,27)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyGPAGFFIIANMXKF-PEDHHIEDSA-N
MW418.46 g/mol
LogP0.98
Rot. Bonds6

About (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166156873) has the molecular formula C19H29F3N4O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166156873
Molecular FormulaC19H29F3N4O3
Molecular Weight418.46 g/mol
Exact Mass418.22
IUPAC Name(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESCC(C)[C@@H](N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C
InChIInChI=1S/C19H29F3N4O3/c1-8(2)14(23)25-15(27)13-11-10(18(11,3)4)7-26(13)16(28)12(9-5-6-9)24-17(29)19(20,21)22/h8-14H,5-7,23H2,1-4H3,(H,24,29)(H,25,27)/t10-,11-,12-,13-,14-/m0/s1
InChIKeyGPAGFFIIANMXKF-PEDHHIEDSA-N
XLogP0.98
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166156873) is (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)[C@@H](N)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)C2(C)C.
What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is GPAGFFIIANMXKF-PEDHHIEDSA-N. The full InChI is InChI=1S/C19H29F3N4O3/c1-8(2)14(23)25-15(27)13-11-10(18(11,3)4)7-26(13)16(28)12(9-5-6-9)24-17(29)19(20,21)22/h8-14H,5-7,23H2,1-4H3,(H,24,29)(H,25,27)/t10-,11-,12-,13-,14-/m0/s1.
What are the key properties of (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N-[(1S)-1-amino-2-methylpropyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166156873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).