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

C26H32N4O4 — CID 90201968

IUPAC(2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]2O[C@@H]1C
InChIInChI=1S/C26H32N4O4/c1-16(27-3)24(31)28-22-17(2)34-21-15-14-20(30(21)26(22)33)25(32)29-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-23,27H,14-15H2,1-3H3,(H,28,31)(H,29,32)/t16-,17+,20?,21-,22-/m0/s1
InChIKeyJTUKOFSAWIHEHS-HNYVQNJRSA-N
MW464.57 g/mol
LogP1.72
Rot. Bonds7

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

(2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (PubChem CID 90201968) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
PubChem CID90201968
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]2O[C@@H]1C
InChIInChI=1S/C26H32N4O4/c1-16(27-3)24(31)28-22-17(2)34-21-15-14-20(30(21)26(22)33)25(32)29-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-23,27H,14-15H2,1-3H3,(H,28,31)(H,29,32)/t16-,17+,20?,21-,22-/m0/s1
InChIKeyJTUKOFSAWIHEHS-HNYVQNJRSA-N
XLogP1.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The IUPAC name of (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide (CID 90201968) is (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide.
What is the SMILES notation for (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The canonical SMILES for (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is CN[C@@H](C)C(=O)N[C@@H]1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]2O[C@@H]1C.
What is the InChIKey of (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
The InChIKey is JTUKOFSAWIHEHS-HNYVQNJRSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16(27-3)24(31)28-22-17(2)34-21-15-14-20(30(21)26(22)33)25(32)29-23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,16-17,20-23,27H,14-15H2,1-3H3,(H,28,31)(H,29,32)/t16-,17+,20?,21-,22-/m0/s1.
What are the key properties of (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide?
(2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8aS)-N-benzhydryl-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide is sourced from PubChem (CID 90201968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).