(2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide

C26H42F3N5O4 — CID 166893293

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide
SMILESCC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@H](CC2CC2(C)C)NCOC[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1
InChIInChI=1S/C26H42F3N5O4/c1-23(2,3)19(33-22(37)26(27,28)29)13-38-14-31-18(9-16-11-24(16,4)5)21(36)32-17(12-30)8-15-10-25(6,7)34-20(15)35/h15-19,31H,8-11,13-14H2,1-7H3,(H,32,36)(H,33,37)(H,34,35)/t15-,16?,17+,18+,19-/m1/s1
InChIKeyYERUQGGVHPHNPT-QBPKKDFKSA-N
MW545.65 g/mol
LogP2.76
Rot. Bonds12

About (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide

(2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide (PubChem CID 166893293) has the molecular formula C26H42F3N5O4 and a molecular weight of 545.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide
PubChem CID166893293
Molecular FormulaC26H42F3N5O4
Molecular Weight545.65 g/mol
Exact Mass545.32
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide
SMILESCC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@H](CC2CC2(C)C)NCOC[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1
InChIInChI=1S/C26H42F3N5O4/c1-23(2,3)19(33-22(37)26(27,28)29)13-38-14-31-18(9-16-11-24(16,4)5)21(36)32-17(12-30)8-15-10-25(6,7)34-20(15)35/h15-19,31H,8-11,13-14H2,1-7H3,(H,32,36)(H,33,37)(H,34,35)/t15-,16?,17+,18+,19-/m1/s1
InChIKeyYERUQGGVHPHNPT-QBPKKDFKSA-N
XLogP2.76
TPSA132.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide (CID 166893293) is (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide is CC1(C)C[C@@H](C[C@@H](C#N)NC(=O)[C@H](CC2CC2(C)C)NCOC[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C(=O)N1.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide?
The InChIKey is YERUQGGVHPHNPT-QBPKKDFKSA-N. The full InChI is InChI=1S/C26H42F3N5O4/c1-23(2,3)19(33-22(37)26(27,28)29)13-38-14-31-18(9-16-11-24(16,4)5)21(36)32-17(12-30)8-15-10-25(6,7)34-20(15)35/h15-19,31H,8-11,13-14H2,1-7H3,(H,32,36)(H,33,37)(H,34,35)/t15-,16?,17+,18+,19-/m1/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide?
(2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide has a molecular weight of 545.65 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[(3R)-5,5-dimethyl-2-oxopyrrolidin-3-yl]ethyl]-3-(2,2-dimethylcyclopropyl)-2-[[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butoxy]methylamino]propanamide is sourced from PubChem (CID 166893293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).