(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide

C24H29F3N6O6 — CID 174241838

IUPAC(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
SMILESCc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)O2
InChIInChI=1S/C24H29F3N6O6/c1-11-4-7-16-18(29-11)31-21(37)23(39-16)9-15(17(28)34)33(10-23)20(36)14(8-13-5-6-13)32(3)19(35)12(2)30-22(38)24(25,26)27/h4,7,12-15H,5-6,8-10H2,1-3H3,(H2,28,34)(H,30,38)(H,29,31,37)/t12-,14-,15-,23+/m0/s1
InChIKeyLXEQHJYOILFZPP-POSNEQLBSA-N
MW554.53 g/mol
LogP0.24
Rot. Bonds7

About (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide

(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide (PubChem CID 174241838) has the molecular formula C24H29F3N6O6 and a molecular weight of 554.53 g/mol. Its IUPAC name is (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide.

Molecular Properties

Compound Name(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
PubChem CID174241838
Molecular FormulaC24H29F3N6O6
Molecular Weight554.53 g/mol
Exact Mass554.21
IUPAC Name(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
SMILESCc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)O2
InChIInChI=1S/C24H29F3N6O6/c1-11-4-7-16-18(29-11)31-21(37)23(39-16)9-15(17(28)34)33(10-23)20(36)14(8-13-5-6-13)32(3)19(35)12(2)30-22(38)24(25,26)27/h4,7,12-15H,5-6,8-10H2,1-3H3,(H2,28,34)(H,30,38)(H,29,31,37)/t12-,14-,15-,23+/m0/s1
InChIKeyLXEQHJYOILFZPP-POSNEQLBSA-N
XLogP0.24
TPSA164.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide?
The IUPAC name of (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide (CID 174241838) is (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide.
What is the SMILES notation for (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide?
The canonical SMILES for (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide is Cc1ccc2c(n1)NC(=O)[C@]1(C[C@@H](C(N)=O)N(C(=O)[C@H](CC3CC3)N(C)C(=O)[C@H](C)NC(=O)C(F)(F)F)C1)O2.
What is the InChIKey of (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide?
The InChIKey is LXEQHJYOILFZPP-POSNEQLBSA-N. The full InChI is InChI=1S/C24H29F3N6O6/c1-11-4-7-16-18(29-11)31-21(37)23(39-16)9-15(17(28)34)33(10-23)20(36)14(8-13-5-6-13)32(3)19(35)12(2)30-22(38)24(25,26)27/h4,7,12-15H,5-6,8-10H2,1-3H3,(H2,28,34)(H,30,38)(H,29,31,37)/t12-,14-,15-,23+/m0/s1.
What are the key properties of (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide?
(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide has a molecular weight of 554.53 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]propanoyl]-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide is sourced from PubChem (CID 174241838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).