(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide

C28H33N3O4 — CID 148731104

IUPAC(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CCO[C@H]2c3ccccc3C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C28H33N3O4/c1-3-17(2)25(32)30-23-15-16-35-28-21-13-7-6-12-20(21)24(31(28)27(23)34)26(33)29-22-14-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-13,17,22-24,28H,3,8,10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t17-,22-,23+,24?,28+/m1/s1
InChIKeyOAZBJMIEWUFFST-SEWZCWGVSA-N
MW475.59 g/mol
LogP3.71
Rot. Bonds5

About (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide

(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide (PubChem CID 148731104) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide.

Molecular Properties

Compound Name(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide
PubChem CID148731104
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC Name(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide
SMILESCC[C@@H](C)C(=O)N[C@H]1CCO[C@H]2c3ccccc3C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
InChIInChI=1S/C28H33N3O4/c1-3-17(2)25(32)30-23-15-16-35-28-21-13-7-6-12-20(21)24(31(28)27(23)34)26(33)29-22-14-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-13,17,22-24,28H,3,8,10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t17-,22-,23+,24?,28+/m1/s1
InChIKeyOAZBJMIEWUFFST-SEWZCWGVSA-N
XLogP3.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide with MolForge

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Related Compounds

(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
5-[[(2R)-2-methylbutanoyl]amino]-6-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 159254340
(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
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
(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
(3R,6S)-6-[[(2R)-2-(methylamino)propanoyl]amino]-5-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxamide
CID 59415599
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
methyl N-[1-[[(4S,10aS)-5-oxo-7-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]carbamate
CID 138596122
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 11917772
(8R)-1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 166723351
1-acetyl-5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,3]diazocine-8-carboxamide
CID 144636491
2-(methylamino)-N-[2-oxo-1-[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl]piperidin-3-yl]propanamide
CID 68760408

Frequently Asked Questions

What is the IUPAC name of (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide?
The IUPAC name of (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide (CID 148731104) is (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide.
What is the SMILES notation for (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide?
The canonical SMILES for (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide is CC[C@@H](C)C(=O)N[C@H]1CCO[C@H]2c3ccccc3C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O.
What is the InChIKey of (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide?
The InChIKey is OAZBJMIEWUFFST-SEWZCWGVSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-3-17(2)25(32)30-23-15-16-35-28-21-13-7-6-12-20(21)24(31(28)27(23)34)26(33)29-22-14-8-10-18-9-4-5-11-19(18)22/h4-7,9,11-13,17,22-24,28H,3,8,10,14-16H2,1-2H3,(H,29,33)(H,30,32)/t17-,22-,23+,24?,28+/m1/s1.
What are the key properties of (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide?
(4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11bS)-4-[[(2R)-2-methylbutanoyl]amino]-5-oxo-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4,7,11b-tetrahydro-2H-[1,3]oxazepino[2,3-a]isoindole-7-carboxamide is sourced from PubChem (CID 148731104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).