(2R,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 126712468

IUPAC(2R,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)NC1C(=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-LXEZNOKTSA-N
MW464.57 g/mol
LogP1.72
Rot. Bonds7

About (2R,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,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 126712468) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is (2R,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,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 CID126712468
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name(2R,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)NC1C(=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-LXEZNOKTSA-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

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Related Compounds

(2R,3S,8aS)-2-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[2,1-b][1,3]oxazine-6-carboxamide
CID 146026949
(3S,6S,8aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxamide
CID 147714118
(3S,6S,11aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxamide
CID 59207969
N-benzhydryl-7-[2-(methylamino)propanoylamino]-6-oxo-2,3,4,7,8,12b-hexahydro-1H-pyrido[2,1-a][2]benzazepine-4-carboxamide
CID 74393306
(5S,8S,10aR)-N-benzhydryl-5-[2-(methylamino)propanoylamino]-3-methylsulfonyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058584
(4S,7S,9aR)-N-benzhydryl-4-[[(2S)-2-(methylamino)propanoyl]amino]-2-(3-methylbutanoyl)-5-oxo-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
CID 146332127
(5S,10aR)-3-[[4-[[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]methyl]phenyl]methyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 59705690
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-methylsulfinyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 90058599
(5S,8S,10aR)-3-[12-[(5S,8S,10aR)-8-(benzhydrylcarbamoyl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-3-yl]-12-oxododecanoyl]-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 56945269
(6S,9S,11aR)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-7-oxo-2,4,5,6,9,10,11,11a-octahydro-1H-pyrrolo[1,2-a][1,5]diazonine-9-carboxamide
CID 155139120
(5S,8S,10aR)-N-benzhydryl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-3-(3-phenylpropanoyl)-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 25172877
(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

Frequently Asked Questions

What is the IUPAC name of (2R,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,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 126712468) is (2R,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,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,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)NC1C(=O)N2C(C(=O)NC(c3ccccc3)c3ccccc3)CC[C@@H]2O[C@@H]1C.
What is the InChIKey of (2R,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-LXEZNOKTSA-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,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,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,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 126712468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).