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

C23H31N5O6 — CID 171733516

IUPACtert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cccnc1NC2=O
InChIInChI=1S/C23H31N5O6/c1-22(2,3)34-21(32)27(4)14(10-13-7-8-13)19(30)28-12-23(11-15(28)17(24)29)20(31)26-18-16(33-23)6-5-9-25-18/h5-6,9,13-15H,7-8,10-12H2,1-4H3,(H2,24,29)(H,25,26,31)/t14-,15-,23+/m0/s1
InChIKeyQXDYZQAWFYYVLO-XAPDGSRCSA-N
MW473.53 g/mol
LogP1.27
Rot. Bonds5

About 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

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 (PubChem CID 171733516) has the molecular formula C23H31N5O6 and a molecular weight of 473.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171733516
Molecular FormulaC23H31N5O6
Molecular Weight473.53 g/mol
Exact Mass473.23
IUPAC Nametert-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
SMILESCN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cccnc1NC2=O
InChIInChI=1S/C23H31N5O6/c1-22(2,3)34-21(32)27(4)14(10-13-7-8-13)19(30)28-12-23(11-15(28)17(24)29)20(31)26-18-16(33-23)6-5-9-25-18/h5-6,9,13-15H,7-8,10-12H2,1-4H3,(H2,24,29)(H,25,26,31)/t14-,15-,23+/m0/s1
InChIKeyQXDYZQAWFYYVLO-XAPDGSRCSA-N
XLogP1.27
TPSA144.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[(2R,2'S)-2'-carbamoyl-5,7-difluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733531
(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
(2R,2'S)-1'-[(2S)-3-cyclopropyl-2-[methyl-[(2S)-2-(quinazolin-4-ylamino)propanoyl]amino]propanoyl]-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 174241848
N-[1-(2'-cyano-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl)-3-cyclopropyl-1-oxopropan-2-yl]-2-(4-cyclopropyltriazol-1-yl)-N-methylpropanamide
CID 171733405
[(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
tert-butyl N-[(2S)-1-[(5S,8S)-8-carbamoyl-4-methoxy-2-[(4-methoxyphenyl)methyl]-1-oxo-2,7-diazaspiro[4.4]nonan-7-yl]-3-cyclopropyl-1-oxopropan-2-yl]-N-methylcarbamate
CID 171733043
(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
tert-butyl N-[(2S)-1-[(6S,8S)-8-carbamoyl-11-oxo-9,12-diazadispiro[2.2.46.23]dodecan-9-yl]-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 175903625
(2'S)-1'-[2-[2-aminopropanoyl(methyl)amino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 174241901
tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
CID 171550103
(2'S)-1'-[(2S)-2-[(4,6-difluoro-1H-indole-2-carbonyl)-methylamino]-4-methylpentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171733073
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C(=O)OC(C)(C)C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cccnc1NC2=O.
What is the InChIKey of 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?
The InChIKey is QXDYZQAWFYYVLO-XAPDGSRCSA-N. The full InChI is InChI=1S/C23H31N5O6/c1-22(2,3)34-21(32)27(4)14(10-13-7-8-13)19(30)28-12-23(11-15(28)17(24)29)20(31)26-18-16(33-23)6-5-9-25-18/h5-6,9,13-15H,7-8,10-12H2,1-4H3,(H2,24,29)(H,25,26,31)/t14-,15-,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.53 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171733516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).