[(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

C26H32FN5O7 — CID 174241810

IUPAC[(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
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)O)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1ccc(F)cc1NC2=O
InChIInChI=1S/C26H32FN5O7/c1-31(22(34)17(30-25(37)38)8-13-2-3-13)18(9-14-4-5-14)23(35)32-12-26(11-19(32)21(28)33)24(36)29-16-10-15(27)6-7-20(16)39-26/h6-7,10,13-14,17-19,30H,2-5,8-9,11-12H2,1H3,(H2,28,33)(H,29,36)(H,37,38)/t17-,18-,19-,26+/m0/s1
InChIKeyHRNRVPRXAWNEHX-WAHHBDPQSA-N
MW545.57 g/mol
LogP1.04
Rot. Bonds9

About [(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

[(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 (PubChem CID 174241810) has the molecular formula C26H32FN5O7 and a molecular weight of 545.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174241810
Molecular FormulaC26H32FN5O7
Molecular Weight545.57 g/mol
Exact Mass545.23
IUPAC Name[(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
SMILESCN(C(=O)[C@H](CC1CC1)NC(=O)O)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1ccc(F)cc1NC2=O
InChIInChI=1S/C26H32FN5O7/c1-31(22(34)17(30-25(37)38)8-13-2-3-13)18(9-14-4-5-14)23(35)32-12-26(11-19(32)21(28)33)24(36)29-16-10-15(27)6-7-20(16)39-26/h6-7,10,13-14,17-19,30H,2-5,8-9,11-12H2,1H3,(H2,28,33)(H,29,36)(H,37,38)/t17-,18-,19-,26+/m0/s1
InChIKeyHRNRVPRXAWNEHX-WAHHBDPQSA-N
XLogP1.04
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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

Launch Full Analysis

Related Compounds

(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
(2R,2'S)-6-fluoro-1'-[(2S)-4-methyl-2-(methylamino)pentanoyl]-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-2'-carboxamide
CID 171732899
[1-[(2R,2'S)-2'-carbamoyl-6-methyl-3-oxospiro[4H-pyrido[3,2-b][1,4]oxazine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylcarbamic acid
CID 174241948
(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
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
tert-butyl (2R,2'S)-2'-carbamoyl-6-fluoro-3-oxospiro[4H-1,4-benzoxazine-2,4'-pyrrolidine]-1'-carboxylate
CID 171550103
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
(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
(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
N-[(2S)-1-[[(2S)-1-[(2R,2'S)-2'-cyano-3-oxospiro[4,5-dihydro-1,4-benzoxazepine-2,4'-pyrrolidine]-1'-yl]-3-cyclopropyl-1-oxopropan-2-yl]-methylamino]-3-cyclopropyl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 171733333
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)-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CN(C(=O)[C@H](CC1CC1)NC(=O)O)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1ccc(F)cc1NC2=O.
What is the InChIKey of [(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?
The InChIKey is HRNRVPRXAWNEHX-WAHHBDPQSA-N. The full InChI is InChI=1S/C26H32FN5O7/c1-31(22(34)17(30-25(37)38)8-13-2-3-13)18(9-14-4-5-14)23(35)32-12-26(11-19(32)21(28)33)24(36)29-16-10-15(27)6-7-20(16)39-26/h6-7,10,13-14,17-19,30H,2-5,8-9,11-12H2,1H3,(H2,28,33)(H,29,36)(H,37,38)/t17-,18-,19-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 545.57 g/mol, XLogP of 1.04, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174241810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).