(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

C26H29F3N6O5 — CID 171733265

IUPAC(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILES[C-]#[N+][C@@H]1C[C@]2(CN1C(=O)[C@H](CC1CC1)N(C)C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)Oc1ncccc1NC2=O
InChIInChI=1S/C26H29F3N6O5/c1-30-19-12-25(23(38)32-16-4-3-9-31-20(16)40-25)13-35(19)22(37)18(11-15-7-8-15)34(2)21(36)17(10-14-5-6-14)33-24(39)26(27,28)29/h3-4,9,14-15,17-19H,5-8,10-13H2,2H3,(H,32,38)(H,33,39)/t17-,18-,19-,25+/m0/s1
InChIKeyKMNPBDQSPPBZKP-WSZYKNRRSA-N
MW562.55 g/mol
LogP2.10
Rot. Bonds8

About (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide

(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (PubChem CID 171733265) has the molecular formula C26H29F3N6O5 and a molecular weight of 562.55 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
PubChem CID171733265
Molecular FormulaC26H29F3N6O5
Molecular Weight562.55 g/mol
Exact Mass562.22
IUPAC Name(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
SMILES[C-]#[N+][C@@H]1C[C@]2(CN1C(=O)[C@H](CC1CC1)N(C)C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)Oc1ncccc1NC2=O
InChIInChI=1S/C26H29F3N6O5/c1-30-19-12-25(23(38)32-16-4-3-9-31-20(16)40-25)13-35(19)22(37)18(11-15-7-8-15)34(2)21(36)17(10-14-5-6-14)33-24(39)26(27,28)29/h3-4,9,14-15,17-19H,5-8,10-13H2,2H3,(H,32,38)(H,33,39)/t17-,18-,19-,25+/m0/s1
InChIKeyKMNPBDQSPPBZKP-WSZYKNRRSA-N
XLogP2.10
TPSA125.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.55
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide with MolForge

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Related Compounds

N-[1-(2'-cyano-6-methyl-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733144
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174241879
CID 171732836
CID 171732836
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclobutyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171732758
(2S)-N-[(2S)-1-[(2R,2'S)-2'-cyano-6,8-difluoro-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733123
(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
[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]carbamic acid
CID 174241810
(2S)-N-[(2S)-1-[(2'S,3R)-2'-cyano-2-oxospiro[1H-indole-3,4'-pyrrolidine]-1'-yl]-4,4-dimethyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 164885503
(2S)-N-[(2S)-1-[(2R)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-4-fluoro-4-methyl-1-oxopentan-2-yl]-3-cyclopropyl-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 171733567
tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733516
N-[1-[(2R,2'S)-2'-cyano-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 174242002
(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-(methylamino)propanoyl]-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171550092

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The IUPAC name of (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide (CID 171733265) is (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide.
What is the SMILES notation for (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The canonical SMILES for (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is [C-]#[N+][C@@H]1C[C@]2(CN1C(=O)[C@H](CC1CC1)N(C)C(=O)[C@H](CC1CC1)NC(=O)C(F)(F)F)Oc1ncccc1NC2=O.
What is the InChIKey of (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
The InChIKey is KMNPBDQSPPBZKP-WSZYKNRRSA-N. The full InChI is InChI=1S/C26H29F3N6O5/c1-30-19-12-25(23(38)32-16-4-3-9-31-20(16)40-25)13-35(19)22(37)18(11-15-7-8-15)34(2)21(36)17(10-14-5-6-14)33-24(39)26(27,28)29/h3-4,9,14-15,17-19H,5-8,10-13H2,2H3,(H,32,38)(H,33,39)/t17-,18-,19-,25+/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide?
(2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide has a molecular weight of 562.55 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-N-[(2S)-3-cyclopropyl-1-[(2'R,3R)-2'-isocyano-2-oxospiro[1H-pyrido[2,3-b][1,4]oxazine-3,4'-pyrrolidine]-1'-yl]-1-oxopropan-2-yl]-N-methyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide is sourced from PubChem (CID 171733265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).