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

C25H33F3N4O5 — CID 166157075

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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCCNC1=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/C25H33F3N4O5/c1-4-16(33)15(10-13-6-5-9-29-20(13)34)30-21(35)19-17-14(24(17,2)3)11-32(19)22(36)18(12-7-8-12)31-23(37)25(26,27)28/h4,12-15,17-19H,1,5-11H2,2-3H3,(H,29,34)(H,30,35)(H,31,37)/t13-,14-,15-,17-,18-,19-/m0/s1
InChIKeyRFDVUZFFPIIOCO-HQRJMKCBSA-N
MW526.56 g/mol
LogP1.08
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-oxopiperidin-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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 166157075) has the molecular formula C25H33F3N4O5 and a molecular weight of 526.56 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-oxopiperidin-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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID166157075
Molecular FormulaC25H33F3N4O5
Molecular Weight526.56 g/mol
Exact Mass526.24
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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILESC=CC(=O)[C@H](C[C@@H]1CCCNC1=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/C25H33F3N4O5/c1-4-16(33)15(10-13-6-5-9-29-20(13)34)30-21(35)19-17-14(24(17,2)3)11-32(19)22(36)18(12-7-8-12)31-23(37)25(26,27)28/h4,12-15,17-19H,1,5-11H2,2-3H3,(H,29,34)(H,30,35)(H,31,37)/t13-,14-,15-,17-,18-,19-/m0/s1
InChIKeyRFDVUZFFPIIOCO-HQRJMKCBSA-N
XLogP1.08
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 51.08
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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 57842046
(1R,2S)-3-[2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58605568
(1R,2S,5S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[(3S)-1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58705548
(2S)-3-[(2S)-2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 58909170
(2S)-3-[2-amino-2-(4,4-difluorocyclohexyl)acetyl]-N-[1,2-dioxo-1-(prop-2-enylamino)hept-6-en-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 117744710
1-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 159076358
1-[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]-3-[(2S)-1-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
CID 162043525
1-[(1S)-1-cyclohexyl-2-[(1R,2S,5S)-2-[4,5-dioxo-3-(3,3,3-trifluoropropyl)non-8-enoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-3-[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]urea
CID 162258774
(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopiperidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166156686
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-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 166156946
(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
(2S,4S)-1-[2-cyclohexyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3,3,4-trimethyl-N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pent-4-en-2-yl]pyrrolidine-2-carboxamide
CID 166157081

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-oxopiperidin-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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 166157075) 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-oxopiperidin-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-oxopiperidin-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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C=CC(=O)[C@H](C[C@@H]1CCCNC1=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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?
The InChIKey is RFDVUZFFPIIOCO-HQRJMKCBSA-N. The full InChI is InChI=1S/C25H33F3N4O5/c1-4-16(33)15(10-13-6-5-9-29-20(13)34)30-21(35)19-17-14(24(17,2)3)11-32(19)22(36)18(12-7-8-12)31-23(37)25(26,27)28/h4,12-15,17-19H,1,5-11H2,2-3H3,(H,29,34)(H,30,35)(H,31,37)/t13-,14-,15-,17-,18-,19-/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-oxopiperidin-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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 1.08, 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-oxopiperidin-3-yl]pent-4-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 166157075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).