(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

C29H32N8O5 — CID 174241848

IUPAC(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
SMILESC[C@H](Nc1ncnc2ccccc12)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cccnc1NC2=O
InChIInChI=1S/C29H32N8O5/c1-16(34-24-18-6-3-4-7-19(18)32-15-33-24)26(39)36(2)20(12-17-9-10-17)27(40)37-14-29(13-21(37)23(30)38)28(41)35-25-22(42-29)8-5-11-31-25/h3-8,11,15-17,20-21H,9-10,12-14H2,1-2H3,(H2,30,38)(H,31,35,41)(H,32,33,34)/t16-,20-,21-,29+/m0/s1
InChIKeyVLCHGWIPIJRGJJ-ZGLNCDNSSA-N
MW572.63 g/mol
LogP1.31
Rot. Bonds8

About (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

(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 (PubChem CID 174241848) has the molecular formula C29H32N8O5 and a molecular weight of 572.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174241848
Molecular FormulaC29H32N8O5
Molecular Weight572.63 g/mol
Exact Mass572.25
IUPAC Name(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
SMILESC[C@H](Nc1ncnc2ccccc12)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cccnc1NC2=O
InChIInChI=1S/C29H32N8O5/c1-16(34-24-18-6-3-4-7-19(18)32-15-33-24)26(39)36(2)20(12-17-9-10-17)27(40)37-14-29(13-21(37)23(30)38)28(41)35-25-22(42-29)8-5-11-31-25/h3-8,11,15-17,20-21H,9-10,12-14H2,1-2H3,(H2,30,38)(H,31,35,41)(H,32,33,34)/t16-,20-,21-,29+/m0/s1
InChIKeyVLCHGWIPIJRGJJ-ZGLNCDNSSA-N
XLogP1.31
TPSA172.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Nc1ncnc2ccccc12)C(=O)N(C)[C@@H](CC1CC1)C(=O)N1C[C@@]2(C[C@H]1C(N)=O)Oc1cccnc1NC2=O.
What is the InChIKey of (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?
The InChIKey is VLCHGWIPIJRGJJ-ZGLNCDNSSA-N. The full InChI is InChI=1S/C29H32N8O5/c1-16(34-24-18-6-3-4-7-19(18)32-15-33-24)26(39)36(2)20(12-17-9-10-17)27(40)37-14-29(13-21(37)23(30)38)28(41)35-25-22(42-29)8-5-11-31-25/h3-8,11,15-17,20-21H,9-10,12-14H2,1-2H3,(H2,30,38)(H,31,35,41)(H,32,33,34)/t16-,20-,21-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 572.63 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174241848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).