(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

C18H25N5O4 — CID 126712500

IUPAC(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](N)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O
InChIInChI=1S/C18H25N5O4/c1-20-15(19)17(25)22-12-10-27-14-8-7-13(23(14)18(12)26)16(24)21-9-11-5-3-2-4-6-11/h2-6,12-15,20H,7-10,19H2,1H3,(H,21,24)(H,22,25)/t12-,13?,14-,15+/m0/s1
InChIKeyDMNPUXQPBFMKIX-AVOUXACISA-N
MW375.43 g/mol
LogP-1.36
Rot. Bonds6

About (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide

(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 126712500) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Name(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
PubChem CID126712500
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](N)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O
InChIInChI=1S/C18H25N5O4/c1-20-15(19)17(25)22-12-10-27-14-8-7-13(23(14)18(12)26)16(24)21-9-11-5-3-2-4-6-11/h2-6,12-15,20H,7-10,19H2,1H3,(H,21,24)(H,22,25)/t12-,13?,14-,15+/m0/s1
InChIKeyDMNPUXQPBFMKIX-AVOUXACISA-N
XLogP-1.36
TPSA125.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide with MolForge

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Related Compounds

(8aS)-N-benzyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 126712402
(6S)-N-benzyl-3-methyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 149222772
(3S,6S,8R)-6-[[(2S)-2-aminopropanoyl]amino]-N-benzyl-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-3-carboxamide
CID 59207947
[(2S)-1-[[(3S,6S,8aS)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]amino]-1-oxopropan-2-yl]azanium chloride
CID 11326884
(3S,6S,9aS)-N-benzyl-5-oxo-6-[[(2S)-2-pyrrolidin-1-ylpropanoyl]amino]-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900701
(3S,6S,9aS)-N-benzyl-6-[[(2S)-2-(2-hydroxyethylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide
CID 70900699
(8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 160566397
(3S,8aS)-N-benzyl-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;bis((3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-N-(4-methylphenyl)-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide);(3S,8aS)-3-[[(2R)-2-methylbutanoyl]amino]-4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide;(2R,3S,8aS)-2-methyl-3-[[(2R)-2-methylbutanoyl]amino]-N-naphthalen-1-yl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 160899574
benzyl N-[(3S,6R,8aR)-3-(benzylcarbamoyl)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-6-yl]carbamate
CID 101046018
(9aS)-4-[[(2S)-2-(methylamino)propanoyl]amino]-N-naphthalen-1-yl-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 126712377
(3S,6S,8aS)-6-[[(2S)-2-aminopropanoyl]amino]-N-[(3-chlorophenyl)methyl]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 11246352
(4S,7R,9aS)-N-(3,4-dihydro-2H-chromen-4-yl)-4-[2-(methylamino)propanoylamino]-5-oxo-3,4,7,8,9,9a-hexahydro-2H-pyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467914

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The IUPAC name of (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 126712500) is (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.
What is the SMILES notation for (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The canonical SMILES for (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is CN[C@@H](N)C(=O)N[C@H]1CO[C@H]2CCC(C(=O)NCc3ccccc3)N2C1=O.
What is the InChIKey of (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The InChIKey is DMNPUXQPBFMKIX-AVOUXACISA-N. The full InChI is InChI=1S/C18H25N5O4/c1-20-15(19)17(25)22-12-10-27-14-8-7-13(23(14)18(12)26)16(24)21-9-11-5-3-2-4-6-11/h2-6,12-15,20H,7-10,19H2,1H3,(H,21,24)(H,22,25)/t12-,13?,14-,15+/m0/s1.
What are the key properties of (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
(3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 375.43 g/mol, XLogP of -1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-[[(2R)-2-amino-2-(methylamino)acetyl]amino]-N-benzyl-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 126712500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).