(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

C24H34N4O4S — CID 157035266

IUPAC(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCSc4ccccc43)N2C1=O
InChIInChI=1S/C24H34N4O4S/c1-14(25-4)21(29)27-17-9-11-32-19-13-24(2,3)20(28(19)23(17)31)22(30)26-16-10-12-33-18-8-6-5-7-15(16)18/h5-8,14,16-17,19-20,25H,9-13H2,1-4H3,(H,26,30)(H,27,29)/t14-,16+,17-,19-,20+/m0/s1
InChIKeyVWMGVMXHKANIFM-AQSUADJNSA-N
MW474.63 g/mol
LogP1.81
Rot. Bonds5

About (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide

(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (PubChem CID 157035266) has the molecular formula C24H34N4O4S and a molecular weight of 474.63 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.

Molecular Properties

Compound Name(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
PubChem CID157035266
Molecular FormulaC24H34N4O4S
Molecular Weight474.63 g/mol
Exact Mass474.23
IUPAC Name(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCSc4ccccc43)N2C1=O
InChIInChI=1S/C24H34N4O4S/c1-14(25-4)21(29)27-17-9-11-32-19-13-24(2,3)20(28(19)23(17)31)22(30)26-16-10-12-33-18-8-6-5-7-15(16)18/h5-8,14,16-17,19-20,25H,9-13H2,1-4H3,(H,26,30)(H,27,29)/t14-,16+,17-,19-,20+/m0/s1
InChIKeyVWMGVMXHKANIFM-AQSUADJNSA-N
XLogP1.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide with MolForge

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Related Compounds

(4S)-8,8-diethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 166818204
(4S,7S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-N-(2-pyrimidin-2-ylphenyl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide;hydrochloride
CID 169057954
(4S,9aS)-N-[2-[[2-[[(4S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carbonyl]amino]phenyl]disulfanyl]phenyl]-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 146561228
tert-butyl N-[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepin-4-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90201932
(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
(4S,9aS)-4-amino-8,8-dimethyl-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide
CID 118467913
(4S,7S,9aS)-N-[(1S,2R)-2-[4-[(1S,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]piperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155137362
(4S)-8,8-dimethyl-4-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 166818267
(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 155137766
(4S,7S,9aS)-N-[(1R,2R)-2-[[4-[[[(1R,2R)-1-[[(4S,7S,9aS)-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[2-(methylamino)propanoylamino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
CID 146596905
(5S,8S,10aR)-N-(3,4-dihydro-2H-thiochromen-4-yl)-5-[[(2S)-2-(methylamino)propanoyl]amino]-3-(3-methylbutanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
CID 171790096
(4S,9aS)-4-[[(2S)-1-hydroxy-2-(methylamino)propyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]spiro[2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-8,1'-cyclopentane]-7-carboxamide
CID 146561543

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The IUPAC name of (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide (CID 157035266) is (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide.
What is the SMILES notation for (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The canonical SMILES for (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3CCSc4ccccc43)N2C1=O.
What is the InChIKey of (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
The InChIKey is VWMGVMXHKANIFM-AQSUADJNSA-N. The full InChI is InChI=1S/C24H34N4O4S/c1-14(25-4)21(29)27-17-9-11-32-19-13-24(2,3)20(28(19)23(17)31)22(30)26-16-10-12-33-18-8-6-5-7-15(16)18/h5-8,14,16-17,19-20,25H,9-13H2,1-4H3,(H,26,30)(H,27,29)/t14-,16+,17-,19-,20+/m0/s1.
What are the key properties of (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide?
(4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide has a molecular weight of 474.63 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,9aS)-N-[(4R)-3,4-dihydro-2H-thiochromen-4-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]oxazepine-7-carboxamide is sourced from PubChem (CID 157035266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).