(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H31F3N4O5 — CID 166156995

IUPAC(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)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/C24H31F3N4O5/c1-4-15(32)14(9-12-7-8-28-19(12)33)29-20(34)18-16-13(23(16,2)3)10-31(18)21(35)17(11-5-6-11)30-22(36)24(25,26)27/h4,11-14,16-18H,1,5-10H2,2-3H3,(H,28,33)(H,29,34)(H,30,36)/t12-,13-,14-,16-,17-,18-/m0/s1
InChIKeyAUXMIRQMCHVUAL-URZJPPTPSA-N
MW512.53 g/mol
LogP0.69
Rot. Bonds9

About (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166156995) has the molecular formula C24H31F3N4O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166156995
Molecular FormulaC24H31F3N4O5
Molecular Weight512.53 g/mol
Exact Mass512.22
IUPAC Name(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCNC1=O)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/C24H31F3N4O5/c1-4-15(32)14(9-12-7-8-28-19(12)33)29-20(34)18-16-13(23(16,2)3)10-31(18)21(35)17(11-5-6-11)30-22(36)24(25,26)27/h4,11-14,16-18H,1,5-10H2,2-3H3,(H,28,33)(H,29,34)(H,30,36)/t12-,13-,14-,16-,17-,18-/m0/s1
InChIKeyAUXMIRQMCHVUAL-URZJPPTPSA-N
XLogP0.69
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The IUPAC name of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166156995) is (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCNC1=O)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)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is AUXMIRQMCHVUAL-URZJPPTPSA-N. The full InChI is InChI=1S/C24H31F3N4O5/c1-4-15(32)14(9-12-7-8-28-19(12)33)29-20(34)18-16-13(23(16,2)3)10-31(18)21(35)17(11-5-6-11)30-22(36)24(25,26)27/h4,11-14,16-18H,1,5-10H2,2-3H3,(H,28,33)(H,29,34)(H,30,36)/t12-,13-,14-,16-,17-,18-/m0/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
(1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166156995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).